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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/seq1-AF3-3354815d/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 78 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -969.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.399329 (E_RNA) where: Base-Base interactions energy: -609.679 where: short stacking energy: -292.851 Base-Backbone interact. energy: -3.972 local terms energy: -355.748318 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -87.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -973.296788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.296788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.296788 (E_RNA) where: Base-Base interactions energy: -612.615 where: short stacking energy: -288.711 Base-Backbone interact. energy: -4.006 local terms energy: -356.675717 where: bonds (distance) C4'-P energy: -72.939 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -60.188 tors. eta vs tors. theta energy: -88.736 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -969.231445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.231445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.231445 (E_RNA) where: Base-Base interactions energy: -613.663 where: short stacking energy: -292.511 Base-Backbone interact. energy: -3.425 local terms energy: -352.143410 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -59.080 tors. eta vs tors. theta energy: -88.246 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -968.770063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.770063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.770063 (E_RNA) where: Base-Base interactions energy: -609.713 where: short stacking energy: -290.374 Base-Backbone interact. energy: -4.261 local terms energy: -354.797024 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -59.200 tors. eta vs tors. theta energy: -87.959 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: 2 Temperature: 1.050000 Total energy: -968.765891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.765891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.765891 (E_RNA) where: Base-Base interactions energy: -609.708 where: short stacking energy: -290.371 Base-Backbone interact. energy: -4.261 local terms energy: -354.797024 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -59.200 tors. eta vs tors. theta energy: -87.959 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -968.253021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.253021 (E_RNA) where: Base-Base interactions energy: -609.195 where: short stacking energy: -290.087 Base-Backbone interact. energy: -4.261 local terms energy: -354.797024 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -59.200 tors. eta vs tors. theta energy: -87.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -968.064474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.064474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.064474 (E_RNA) where: Base-Base interactions energy: -608.832 where: short stacking energy: -290.163 Base-Backbone interact. energy: -3.972 local terms energy: -355.260610 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -88.021 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -968.041417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.041417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.041417 (E_RNA) where: Base-Base interactions energy: -608.809 where: short stacking energy: -290.142 Base-Backbone interact. energy: -3.972 local terms energy: -355.260610 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -88.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -969.238170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.238170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.238170 (E_RNA) where: Base-Base interactions energy: -610.076 where: short stacking energy: -290.887 Base-Backbone interact. energy: -3.972 local terms energy: -355.190562 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -88.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -969.256109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.256109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.256109 (E_RNA) where: Base-Base interactions energy: -610.235 where: short stacking energy: -291.049 Base-Backbone interact. energy: -3.972 local terms energy: -355.049484 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -87.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -969.250296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.250296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.250296 (E_RNA) where: Base-Base interactions energy: -610.229 where: short stacking energy: -291.046 Base-Backbone interact. energy: -3.972 local terms energy: -355.049484 where: bonds (distance) C4'-P energy: -70.401 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -87.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -883.507743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.507743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.507743 (E_RNA) where: Base-Base interactions energy: -608.735 where: short stacking energy: -261.830 Base-Backbone interact. energy: -1.039 local terms energy: -273.733601 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -847.275614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.275614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.275614 (E_RNA) where: Base-Base interactions energy: -594.646 where: short stacking energy: -248.730 Base-Backbone interact. energy: -0.827 local terms energy: -251.802126 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -75.547 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -837.647656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.647656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.647656 (E_RNA) where: Base-Base interactions energy: -566.021 where: short stacking energy: -237.539 Base-Backbone interact. energy: -1.360 local terms energy: -270.266644 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -77.621 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -818.848652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.848652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.848652 (E_RNA) where: Base-Base interactions energy: -570.764 where: short stacking energy: -232.751 Base-Backbone interact. energy: -0.948 local terms energy: -247.136257 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -67.235 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -752.331232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.331232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.331232 (E_RNA) where: Base-Base interactions energy: -517.161 where: short stacking energy: -214.123 Base-Backbone interact. energy: -3.132 local terms energy: -232.038268 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -66.159 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -751.296090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.296090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.296090 (E_RNA) where: Base-Base interactions energy: -533.834 where: short stacking energy: -216.547 Base-Backbone interact. energy: -0.515 local terms energy: -216.947791 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -58.111 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -711.985061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.985061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.985061 (E_RNA) where: Base-Base interactions energy: -472.204 where: short stacking energy: -184.199 Base-Backbone interact. energy: 1.013 local terms energy: -240.794038 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -647.830361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.830361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.830361 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -197.808 Base-Backbone interact. energy: -0.062 local terms energy: -210.505765 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -57.279 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -631.079360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.079360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.079360 (E_RNA) where: Base-Base interactions energy: -415.300 where: short stacking energy: -172.376 Base-Backbone interact. energy: -1.872 local terms energy: -213.907518 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.672 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -556.067970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067970 (E_RNA) where: Base-Base interactions energy: -347.700 where: short stacking energy: -142.929 Base-Backbone interact. energy: -1.364 local terms energy: -207.003461 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -42.739 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -862.272355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.272355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.272355 (E_RNA) where: Base-Base interactions energy: -604.253 where: short stacking energy: -260.470 Base-Backbone interact. energy: -0.275 local terms energy: -257.744538 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -76.122 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -860.176093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.176093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.176093 (E_RNA) where: Base-Base interactions energy: -597.391 where: short stacking energy: -239.615 Base-Backbone interact. energy: -1.421 local terms energy: -261.364134 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -73.499 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -861.448230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.448230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.448230 (E_RNA) where: Base-Base interactions energy: -587.274 where: short stacking energy: -236.266 Base-Backbone interact. energy: -0.859 local terms energy: -273.315893 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -81.026 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -805.310983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.310983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.310983 (E_RNA) where: Base-Base interactions energy: -555.301 where: short stacking energy: -236.204 Base-Backbone interact. energy: -0.015 local terms energy: -249.994853 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -69.883 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -777.844219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.844219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.844219 (E_RNA) where: Base-Base interactions energy: -529.571 where: short stacking energy: -234.476 Base-Backbone interact. energy: -0.670 local terms energy: -247.602787 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -63.418 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -732.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.273147 (E_RNA) where: Base-Base interactions energy: -505.965 where: short stacking energy: -204.058 Base-Backbone interact. energy: -2.160 local terms energy: -224.148073 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -62.704 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: 4 Temperature: 1.200000 Total energy: -627.412723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.412723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.412723 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.049 local terms energy: -209.140283 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -609.804218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804218 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -172.724 Base-Backbone interact. energy: 1.745 local terms energy: -199.655303 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -43.242 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -541.417485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.417485 (E_RNA) where: Base-Base interactions energy: -346.957 where: short stacking energy: -152.214 Base-Backbone interact. energy: -1.629 local terms energy: -192.831571 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -481.073906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.073906 (E_RNA) where: Base-Base interactions energy: -327.677 where: short stacking energy: -131.645 Base-Backbone interact. energy: 0.262 local terms energy: -153.659433 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -25.962 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -883.819851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.819851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.819851 (E_RNA) where: Base-Base interactions energy: -607.058 where: short stacking energy: -261.192 Base-Backbone interact. energy: -0.422 local terms energy: -276.339836 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -82.857 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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -848.197552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.197552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.197552 (E_RNA) where: Base-Base interactions energy: -593.238 where: short stacking energy: -242.033 Base-Backbone interact. energy: -0.583 local terms energy: -254.377458 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -73.138 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -843.602181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.602181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.602181 (E_RNA) where: Base-Base interactions energy: -572.939 where: short stacking energy: -242.822 Base-Backbone interact. energy: -0.305 local terms energy: -270.357889 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -81.635 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: 5 Temperature: 1.050000 Total energy: -808.600806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.600806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.600806 (E_RNA) where: Base-Base interactions energy: -564.836 where: short stacking energy: -227.002 Base-Backbone interact. energy: -1.148 local terms energy: -242.617070 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -67.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -775.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.678322 (E_RNA) where: Base-Base interactions energy: -534.906 where: short stacking energy: -220.489 Base-Backbone interact. energy: -1.347 local terms energy: -239.425959 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -71.763 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -670.293012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.293012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.293012 (E_RNA) where: Base-Base interactions energy: -472.610 where: short stacking energy: -190.819 Base-Backbone interact. energy: -0.622 local terms energy: -197.061325 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -55.626 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -622.347698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.347698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.347698 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -189.850 Base-Backbone interact. energy: -1.622 local terms energy: -209.274481 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -49.795 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -581.373293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.373293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373293 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -150.506 Base-Backbone interact. energy: -1.114 local terms energy: -196.697893 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -46.231 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -545.259609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259609 (E_RNA) where: Base-Base interactions energy: -372.394 where: short stacking energy: -166.300 Base-Backbone interact. energy: 0.134 local terms energy: -172.999665 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -36.915 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -497.200761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.200761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.200761 (E_RNA) where: Base-Base interactions energy: -326.320 where: short stacking energy: -133.160 Base-Backbone interact. energy: -1.864 local terms energy: -169.017081 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -34.168 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -874.677056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.677056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.677056 (E_RNA) where: Base-Base interactions energy: -588.743 where: short stacking energy: -255.639 Base-Backbone interact. energy: -1.587 local terms energy: -284.347268 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -84.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -861.556941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.556941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.556941 (E_RNA) where: Base-Base interactions energy: -581.459 where: short stacking energy: -246.500 Base-Backbone interact. energy: 0.634 local terms energy: -280.731872 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -74.711 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -829.863911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.863911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.863911 (E_RNA) where: Base-Base interactions energy: -566.129 where: short stacking energy: -229.158 Base-Backbone interact. energy: 0.143 local terms energy: -263.877785 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -76.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -815.865640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.865640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.865640 (E_RNA) where: Base-Base interactions energy: -573.825 where: short stacking energy: -236.590 Base-Backbone interact. energy: -0.369 local terms energy: -241.671079 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -66.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -741.919772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.919772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.919772 (E_RNA) where: Base-Base interactions energy: -521.476 where: short stacking energy: -220.513 Base-Backbone interact. energy: 0.795 local terms energy: -221.238705 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -69.673 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -652.677834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.677834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.677834 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -174.974 Base-Backbone interact. energy: 1.643 local terms energy: -214.704812 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -47.921 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -638.757924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.757924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.757924 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -181.883 Base-Backbone interact. energy: -0.351 local terms energy: -212.388331 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -637.723125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.723125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.723125 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -185.877 Base-Backbone interact. energy: -1.717 local terms energy: -213.049968 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -49.890 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -461.682510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.682510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.682510 (E_RNA) where: Base-Base interactions energy: -293.465 where: short stacking energy: -139.471 Base-Backbone interact. energy: -1.213 local terms energy: -167.004812 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -28.781 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -449.168914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.168914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.168914 (E_RNA) where: Base-Base interactions energy: -293.818 where: short stacking energy: -124.861 Base-Backbone interact. energy: -1.625 local terms energy: -153.726305 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -18.155 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -870.976200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.976200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.976200 (E_RNA) where: Base-Base interactions energy: -599.107 where: short stacking energy: -255.215 Base-Backbone interact. energy: -1.858 local terms energy: -270.011027 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -77.455 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -851.255550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.255550 (E_RNA) where: Base-Base interactions energy: -576.646 where: short stacking energy: -238.839 Base-Backbone interact. energy: -1.283 local terms energy: -273.325864 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -71.025 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -841.518942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.518942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.518942 (E_RNA) where: Base-Base interactions energy: -566.683 where: short stacking energy: -237.114 Base-Backbone interact. energy: -1.547 local terms energy: -273.289203 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -74.809 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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -821.425960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.425960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.425960 (E_RNA) where: Base-Base interactions energy: -560.766 where: short stacking energy: -234.624 Base-Backbone interact. energy: 0.962 local terms energy: -261.622125 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -74.069 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -759.538958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.538958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.538958 (E_RNA) where: Base-Base interactions energy: -530.583 where: short stacking energy: -229.553 Base-Backbone interact. energy: -3.148 local terms energy: -225.807386 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -684.438290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.438290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.438290 (E_RNA) where: Base-Base interactions energy: -462.253 where: short stacking energy: -199.235 Base-Backbone interact. energy: -1.124 local terms energy: -221.061277 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -56.934 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -584.577984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577984 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.485 local terms energy: -195.277901 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -35.329 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -583.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100684 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -163.939 Base-Backbone interact. energy: 0.128 local terms energy: -202.042126 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.399 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -510.757625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757625 (E_RNA) where: Base-Base interactions energy: -316.655 where: short stacking energy: -133.067 Base-Backbone interact. energy: 0.210 local terms energy: -194.312974 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -32.539 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -444.160304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.160304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.160304 (E_RNA) where: Base-Base interactions energy: -287.680 where: short stacking energy: -128.787 Base-Backbone interact. energy: -2.578 local terms energy: -153.901707 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -870.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.216803 (E_RNA) where: Base-Base interactions energy: -614.162 where: short stacking energy: -251.446 Base-Backbone interact. energy: -0.939 local terms energy: -255.115757 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -78.879 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: 8 Temperature: 0.950000 Total energy: -864.362828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.362828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.362828 (E_RNA) where: Base-Base interactions energy: -597.344 where: short stacking energy: -234.051 Base-Backbone interact. energy: -1.038 local terms energy: -265.981142 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -74.596 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -839.373342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.373342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.373342 (E_RNA) where: Base-Base interactions energy: -579.310 where: short stacking energy: -229.854 Base-Backbone interact. energy: -0.005 local terms energy: -260.058763 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -76.819 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -842.863436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.863436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.863436 (E_RNA) where: Base-Base interactions energy: -592.025 where: short stacking energy: -249.711 Base-Backbone interact. energy: -0.210 local terms energy: -250.628181 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -757.856975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.856975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.856975 (E_RNA) where: Base-Base interactions energy: -512.017 where: short stacking energy: -221.503 Base-Backbone interact. energy: -1.240 local terms energy: -244.600053 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -62.797 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -701.458155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.458155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.458155 (E_RNA) where: Base-Base interactions energy: -451.003 where: short stacking energy: -196.309 Base-Backbone interact. energy: -0.647 local terms energy: -249.808663 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -610.517229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517229 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -186.439 Base-Backbone interact. energy: -1.159 local terms energy: -197.700197 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -46.232 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: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -558.081534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.081534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081534 (E_RNA) where: Base-Base interactions energy: -342.366 where: short stacking energy: -160.530 Base-Backbone interact. energy: -1.103 local terms energy: -214.612165 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -37.600 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: 8 Temperature: 1.300000 Total energy: -548.515052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.515052 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.383 local terms energy: -184.066931 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -401.126627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.126627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.126627 (E_RNA) where: Base-Base interactions energy: -253.318 where: short stacking energy: -100.714 Base-Backbone interact. energy: -1.996 local terms energy: -145.812484 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -4.665 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -871.208538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.208538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.208538 (E_RNA) where: Base-Base interactions energy: -587.509 where: short stacking energy: -245.096 Base-Backbone interact. energy: -1.871 local terms energy: -281.828682 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -79.808 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: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -863.771391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.771391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.771391 (E_RNA) where: Base-Base interactions energy: -610.153 where: short stacking energy: -241.003 Base-Backbone interact. energy: -3.390 local terms energy: -250.228335 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -73.638 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -830.186384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.186384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.186384 (E_RNA) where: Base-Base interactions energy: -580.999 where: short stacking energy: -232.782 Base-Backbone interact. energy: -0.888 local terms energy: -248.299543 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -68.836 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: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -781.773985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.773985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.773985 (E_RNA) where: Base-Base interactions energy: -533.353 where: short stacking energy: -219.121 Base-Backbone interact. energy: -0.141 local terms energy: -248.280065 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -68.602 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -810.997921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.997921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.997921 (E_RNA) where: Base-Base interactions energy: -557.755 where: short stacking energy: -239.125 Base-Backbone interact. energy: -0.535 local terms energy: -252.708333 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -77.264 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -710.484801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.484801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.484801 (E_RNA) where: Base-Base interactions energy: -481.422 where: short stacking energy: -206.319 Base-Backbone interact. energy: 0.659 local terms energy: -229.721270 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -650.097235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.097235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.097235 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -178.818 Base-Backbone interact. energy: -1.010 local terms energy: -230.285010 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -60.268 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: 9 Temperature: 1.250000 Total energy: -584.175480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175480 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -171.906 Base-Backbone interact. energy: 4.876 local terms energy: -182.821701 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -33.217 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: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -457.133244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.133244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.133244 (E_RNA) where: Base-Base interactions energy: -297.415 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.419 local terms energy: -159.299363 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -23.486 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: 9 Temperature: 1.350000 Total energy: -384.947291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.947291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.947291 (E_RNA) where: Base-Base interactions energy: -234.542 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.302 local terms energy: -150.103038 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -4.827 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -861.873291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.873291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.873291 (E_RNA) where: Base-Base interactions energy: -610.189 where: short stacking energy: -237.852 Base-Backbone interact. energy: -0.817 local terms energy: -250.867475 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -73.888 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -853.215391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.215391 (E_RNA) where: Base-Base interactions energy: -587.076 where: short stacking energy: -243.651 Base-Backbone interact. energy: 0.436 local terms energy: -266.575014 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -72.777 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -832.292021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.292021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.292021 (E_RNA) where: Base-Base interactions energy: -576.589 where: short stacking energy: -237.762 Base-Backbone interact. energy: -1.348 local terms energy: -254.355011 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -70.829 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: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -778.528355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.528355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.528355 (E_RNA) where: Base-Base interactions energy: -524.186 where: short stacking energy: -218.747 Base-Backbone interact. energy: -1.216 local terms energy: -253.126295 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -777.642064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.642064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.642064 (E_RNA) where: Base-Base interactions energy: -539.390 where: short stacking energy: -212.339 Base-Backbone interact. energy: 0.039 local terms energy: -238.291326 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -707.357525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.357525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.357525 (E_RNA) where: Base-Base interactions energy: -486.771 where: short stacking energy: -202.568 Base-Backbone interact. energy: 1.025 local terms energy: -221.611650 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -619.934118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.934118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.934118 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -188.638 Base-Backbone interact. energy: -1.875 local terms energy: -196.678355 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -51.308 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -548.248135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.248135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248135 (E_RNA) where: Base-Base interactions energy: -360.634 where: short stacking energy: -160.734 Base-Backbone interact. energy: 0.056 local terms energy: -187.669948 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -41.873 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: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -433.003438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.003438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.003438 (E_RNA) where: Base-Base interactions energy: -259.279 where: short stacking energy: -116.235 Base-Backbone interact. energy: -1.839 local terms energy: -171.885456 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -22.231 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -395.905321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.905321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.905321 (E_RNA) where: Base-Base interactions energy: -225.076 where: short stacking energy: -114.451 Base-Backbone interact. energy: -3.069 local terms energy: -167.759557 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -12.742 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: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -864.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.329099 (E_RNA) where: Base-Base interactions energy: -583.308 where: short stacking energy: -242.860 Base-Backbone interact. energy: -0.593 local terms energy: -280.428006 where: bonds (distance) C4'-P energy: -56.402 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -76.242 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: 11 Temperature: 0.950000 Total energy: -851.974934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.974934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.974934 (E_RNA) where: Base-Base interactions energy: -585.080 where: short stacking energy: -228.463 Base-Backbone interact. energy: 2.520 local terms energy: -269.415373 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -69.574 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -830.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.617548 (E_RNA) where: Base-Base interactions energy: -564.865 where: short stacking energy: -252.347 Base-Backbone interact. energy: -1.042 local terms energy: -264.710452 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -772.297911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.297911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.297911 (E_RNA) where: Base-Base interactions energy: -530.510 where: short stacking energy: -227.220 Base-Backbone interact. energy: -0.206 local terms energy: -241.581594 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -70.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -806.009138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.009138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.009138 (E_RNA) where: Base-Base interactions energy: -556.021 where: short stacking energy: -258.014 Base-Backbone interact. energy: -0.077 local terms energy: -249.910651 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -78.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -742.856497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.856497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.856497 (E_RNA) where: Base-Base interactions energy: -516.262 where: short stacking energy: -194.758 Base-Backbone interact. energy: -0.313 local terms energy: -226.280892 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -616.232653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.232653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.232653 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.787 local terms energy: -208.950749 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -488.442444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.442444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.442444 (E_RNA) where: Base-Base interactions energy: -283.413 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.371 local terms energy: -204.658481 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -30.021 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: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -450.037668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.037668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.037668 (E_RNA) where: Base-Base interactions energy: -276.034 where: short stacking energy: -120.346 Base-Backbone interact. energy: 0.295 local terms energy: -174.299017 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -403.717659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.717659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.717659 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.606 local terms energy: -159.528539 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -878.595123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.595123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.595123 (E_RNA) where: Base-Base interactions energy: -619.914 where: short stacking energy: -251.152 Base-Backbone interact. energy: 0.857 local terms energy: -259.537894 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -70.716 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -851.253050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.253050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.253050 (E_RNA) where: Base-Base interactions energy: -584.028 where: short stacking energy: -240.282 Base-Backbone interact. energy: -0.775 local terms energy: -266.450490 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -79.387 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: 12 Temperature: 1.000000 Total energy: -798.401035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.401035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.401035 (E_RNA) where: Base-Base interactions energy: -537.658 where: short stacking energy: -223.185 Base-Backbone interact. energy: -2.180 local terms energy: -258.563286 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -67.177 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -812.896404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.896404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.896404 (E_RNA) where: Base-Base interactions energy: -566.778 where: short stacking energy: -235.819 Base-Backbone interact. energy: -3.062 local terms energy: -243.056213 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -67.098 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -789.355432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.355432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.355432 (E_RNA) where: Base-Base interactions energy: -537.638 where: short stacking energy: -237.173 Base-Backbone interact. energy: -0.954 local terms energy: -250.764023 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -78.635 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -678.336987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.336987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.336987 (E_RNA) where: Base-Base interactions energy: -450.770 where: short stacking energy: -192.454 Base-Backbone interact. energy: -1.277 local terms energy: -226.289639 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -49.633 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -642.330055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.330055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.330055 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -176.742 Base-Backbone interact. energy: 4.790 local terms energy: -227.654125 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -466.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.546733 (E_RNA) where: Base-Base interactions energy: -278.087 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.327 local terms energy: -188.132688 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -378.322073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.322073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322073 (E_RNA) where: Base-Base interactions energy: -219.621 where: short stacking energy: -95.975 Base-Backbone interact. energy: -1.052 local terms energy: -157.649329 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: 0.110 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: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -401.568100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.568100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.568100 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -111.121 Base-Backbone interact. energy: 1.771 local terms energy: -164.182073 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -19.351 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -875.194288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.194288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.194288 (E_RNA) where: Base-Base interactions energy: -611.338 where: short stacking energy: -246.515 Base-Backbone interact. energy: 0.927 local terms energy: -264.783575 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -71.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -865.267367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.267367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.267367 (E_RNA) where: Base-Base interactions energy: -583.623 where: short stacking energy: -250.169 Base-Backbone interact. energy: -0.118 local terms energy: -281.526254 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -799.158043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.158043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.158043 (E_RNA) where: Base-Base interactions energy: -559.378 where: short stacking energy: -229.586 Base-Backbone interact. energy: -0.886 local terms energy: -238.894122 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -66.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -817.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.640637 (E_RNA) where: Base-Base interactions energy: -571.225 where: short stacking energy: -231.029 Base-Backbone interact. energy: -0.913 local terms energy: -245.502593 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -64.625 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -780.436987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.436987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.436987 (E_RNA) where: Base-Base interactions energy: -550.747 where: short stacking energy: -224.123 Base-Backbone interact. energy: -0.902 local terms energy: -228.788246 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -72.474 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -673.542878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.542878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.542878 (E_RNA) where: Base-Base interactions energy: -446.717 where: short stacking energy: -199.620 Base-Backbone interact. energy: -1.364 local terms energy: -225.461470 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -611.680129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.680129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680129 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -189.952 Base-Backbone interact. energy: -0.509 local terms energy: -197.963982 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -450.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.858788 (E_RNA) where: Base-Base interactions energy: -272.808 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.216 local terms energy: -177.835656 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -27.482 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -428.880773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.880773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880773 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -121.775 Base-Backbone interact. energy: 0.135 local terms energy: -171.664041 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -436.568117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.568117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568117 (E_RNA) where: Base-Base interactions energy: -281.325 where: short stacking energy: -116.406 Base-Backbone interact. energy: 0.616 local terms energy: -155.859630 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -882.417687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.417687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.417687 (E_RNA) where: Base-Base interactions energy: -603.518 where: short stacking energy: -238.654 Base-Backbone interact. energy: -2.516 local terms energy: -276.383732 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -74.413 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -853.137779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.137779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.137779 (E_RNA) where: Base-Base interactions energy: -575.406 where: short stacking energy: -232.179 Base-Backbone interact. energy: -0.903 local terms energy: -276.828439 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -823.519942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.519942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.519942 (E_RNA) where: Base-Base interactions energy: -580.170 where: short stacking energy: -238.021 Base-Backbone interact. energy: -1.080 local terms energy: -242.269839 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -76.238 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: 14 Temperature: 1.050000 Total energy: -793.968581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.968581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.968581 (E_RNA) where: Base-Base interactions energy: -548.665 where: short stacking energy: -230.875 Base-Backbone interact. energy: -0.318 local terms energy: -244.985416 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -67.182 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -823.445912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.445912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.445912 (E_RNA) where: Base-Base interactions energy: -560.653 where: short stacking energy: -228.459 Base-Backbone interact. energy: -1.692 local terms energy: -261.100807 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -81.939 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: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -605.845774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.845774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845774 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -171.994 Base-Backbone interact. energy: 1.524 local terms energy: -219.017614 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -47.340 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -629.419000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.419000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.419000 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -186.491 Base-Backbone interact. energy: -0.288 local terms energy: -213.806900 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -54.320 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -480.885567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.885567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.885567 (E_RNA) where: Base-Base interactions energy: -306.459 where: short stacking energy: -142.404 Base-Backbone interact. energy: 1.922 local terms energy: -176.348272 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -25.939 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: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -490.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.818227 (E_RNA) where: Base-Base interactions energy: -301.253 where: short stacking energy: -134.828 Base-Backbone interact. energy: -1.156 local terms energy: -188.408800 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -25.698 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -384.640045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.640045 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -116.566 Base-Backbone interact. energy: 2.219 local terms energy: -158.075150 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -19.715 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -872.687782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.687782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.687782 (E_RNA) where: Base-Base interactions energy: -596.962 where: short stacking energy: -246.065 Base-Backbone interact. energy: -1.329 local terms energy: -274.397004 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -860.116878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.116878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.116878 (E_RNA) where: Base-Base interactions energy: -591.523 where: short stacking energy: -251.524 Base-Backbone interact. energy: 0.648 local terms energy: -269.241394 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -82.218 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -832.624014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.624014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.624014 (E_RNA) where: Base-Base interactions energy: -578.557 where: short stacking energy: -232.026 Base-Backbone interact. energy: -0.679 local terms energy: -253.387736 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -75.389 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -821.506323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.506323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.506323 (E_RNA) where: Base-Base interactions energy: -541.383 where: short stacking energy: -243.068 Base-Backbone interact. energy: -0.938 local terms energy: -279.184495 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -75.372 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -778.770660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.770660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.770660 (E_RNA) where: Base-Base interactions energy: -542.737 where: short stacking energy: -225.154 Base-Backbone interact. energy: -1.714 local terms energy: -234.320086 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -69.441 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -680.434623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.434623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.434623 (E_RNA) where: Base-Base interactions energy: -457.473 where: short stacking energy: -198.959 Base-Backbone interact. energy: -1.151 local terms energy: -221.810726 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -617.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.187501 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -181.183 Base-Backbone interact. energy: -1.319 local terms energy: -210.709845 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -49.771 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: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -497.668644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.668644 (E_RNA) where: Base-Base interactions energy: -317.341 where: short stacking energy: -148.121 Base-Backbone interact. energy: -1.665 local terms energy: -178.662779 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -38.429 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -483.013509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.013509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.013509 (E_RNA) where: Base-Base interactions energy: -308.063 where: short stacking energy: -137.971 Base-Backbone interact. energy: 2.729 local terms energy: -177.679201 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -23.613 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -393.643167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.643167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643167 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.147 local terms energy: -156.370422 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -18.229 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: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -873.481666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.481666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.481666 (E_RNA) where: Base-Base interactions energy: -592.173 where: short stacking energy: -245.540 Base-Backbone interact. energy: 0.324 local terms energy: -281.632779 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -80.902 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -860.840687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.840687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.840687 (E_RNA) where: Base-Base interactions energy: -575.497 where: short stacking energy: -250.599 Base-Backbone interact. energy: -1.404 local terms energy: -283.939761 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -83.874 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -834.183314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.183314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.183314 (E_RNA) where: Base-Base interactions energy: -572.680 where: short stacking energy: -237.554 Base-Backbone interact. energy: -0.284 local terms energy: -261.219273 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -67.826 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -823.739339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.739339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.739339 (E_RNA) where: Base-Base interactions energy: -582.201 where: short stacking energy: -252.171 Base-Backbone interact. energy: 2.708 local terms energy: -244.245894 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -75.192 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -762.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.579918 (E_RNA) where: Base-Base interactions energy: -534.353 where: short stacking energy: -214.626 Base-Backbone interact. energy: -1.900 local terms energy: -226.327028 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -63.944 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -716.726618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.726618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.726618 (E_RNA) where: Base-Base interactions energy: -477.261 where: short stacking energy: -213.247 Base-Backbone interact. energy: -2.862 local terms energy: -236.603572 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -655.025376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.025376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.025376 (E_RNA) where: Base-Base interactions energy: -454.607 where: short stacking energy: -183.354 Base-Backbone interact. energy: -1.074 local terms energy: -199.344409 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -44.278 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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -508.930717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.930717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930717 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.492 local terms energy: -194.379328 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -511.391808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.391808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.391808 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -122.355 Base-Backbone interact. energy: 2.355 local terms energy: -173.702330 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -29.860 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -367.653564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.653564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.653564 (E_RNA) where: Base-Base interactions energy: -213.360 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.822 local terms energy: -153.471842 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -880.912932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.912932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.912932 (E_RNA) where: Base-Base interactions energy: -596.050 where: short stacking energy: -252.878 Base-Backbone interact. energy: -0.967 local terms energy: -283.895792 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -84.046 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -874.385499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.385499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.385499 (E_RNA) where: Base-Base interactions energy: -603.941 where: short stacking energy: -264.169 Base-Backbone interact. energy: -1.600 local terms energy: -268.843952 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -88.055 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -833.074151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.074151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.074151 (E_RNA) where: Base-Base interactions energy: -570.328 where: short stacking energy: -220.789 Base-Backbone interact. energy: -0.579 local terms energy: -262.167060 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -79.668 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: 17 Temperature: 1.050000 Total energy: -816.951694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.951694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.951694 (E_RNA) where: Base-Base interactions energy: -568.644 where: short stacking energy: -232.676 Base-Backbone interact. energy: -1.886 local terms energy: -246.422251 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -72.246 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -736.006491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.006491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.006491 (E_RNA) where: Base-Base interactions energy: -503.376 where: short stacking energy: -213.688 Base-Backbone interact. energy: -1.038 local terms energy: -231.592876 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -687.042122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.042122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.042122 (E_RNA) where: Base-Base interactions energy: -465.336 where: short stacking energy: -206.176 Base-Backbone interact. energy: 0.341 local terms energy: -222.046760 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -62.550 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -665.253671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.253671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.253671 (E_RNA) where: Base-Base interactions energy: -447.762 where: short stacking energy: -184.924 Base-Backbone interact. energy: -1.338 local terms energy: -216.154211 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -498.590425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.590425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.590425 (E_RNA) where: Base-Base interactions energy: -294.300 where: short stacking energy: -130.923 Base-Backbone interact. energy: -0.901 local terms energy: -203.389733 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -37.256 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -498.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.653036 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -126.843 Base-Backbone interact. energy: 0.127 local terms energy: -175.149859 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -25.385 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -379.141475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.141475 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -118.798 Base-Backbone interact. energy: -1.858 local terms energy: -169.965444 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -885.233717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.233717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.233717 (E_RNA) where: Base-Base interactions energy: -596.881 where: short stacking energy: -260.179 Base-Backbone interact. energy: -0.807 local terms energy: -287.545734 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -84.249 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -858.368147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.368147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.368147 (E_RNA) where: Base-Base interactions energy: -597.031 where: short stacking energy: -236.967 Base-Backbone interact. energy: -1.131 local terms energy: -260.206785 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -73.154 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -845.883340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.883340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.883340 (E_RNA) where: Base-Base interactions energy: -566.749 where: short stacking energy: -236.398 Base-Backbone interact. energy: 0.375 local terms energy: -279.509878 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -77.171 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -800.610117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.610117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.610117 (E_RNA) where: Base-Base interactions energy: -552.765 where: short stacking energy: -226.033 Base-Backbone interact. energy: -1.281 local terms energy: -246.564059 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -67.310 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -773.938880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.938880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.938880 (E_RNA) where: Base-Base interactions energy: -518.993 where: short stacking energy: -210.486 Base-Backbone interact. energy: -1.255 local terms energy: -253.690707 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -683.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.226814 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -205.431 Base-Backbone interact. energy: -0.358 local terms energy: -235.072596 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -687.166509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.166509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.166509 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -192.906 Base-Backbone interact. energy: -0.668 local terms energy: -214.493141 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -57.872 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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -527.022205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.022205 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.861 local terms energy: -191.015901 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -453.764352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.764352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.764352 (E_RNA) where: Base-Base interactions energy: -277.283 where: short stacking energy: -130.887 Base-Backbone interact. energy: 0.175 local terms energy: -176.656028 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -21.853 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -411.239789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.239789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.239789 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -108.455 Base-Backbone interact. energy: 0.828 local terms energy: -160.247822 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -21.373 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -888.818124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.818124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.818124 (E_RNA) where: Base-Base interactions energy: -611.354 where: short stacking energy: -252.854 Base-Backbone interact. energy: -1.015 local terms energy: -276.448679 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -82.357 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -862.468818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.468818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.468818 (E_RNA) where: Base-Base interactions energy: -595.320 where: short stacking energy: -264.259 Base-Backbone interact. energy: 1.676 local terms energy: -268.824548 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -74.595 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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -841.489430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.489430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.489430 (E_RNA) where: Base-Base interactions energy: -582.101 where: short stacking energy: -245.819 Base-Backbone interact. energy: -0.699 local terms energy: -258.689787 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -78.262 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -828.945674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.945674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.945674 (E_RNA) where: Base-Base interactions energy: -547.668 where: short stacking energy: -247.932 Base-Backbone interact. energy: -1.679 local terms energy: -279.597753 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -799.541803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.541803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.541803 (E_RNA) where: Base-Base interactions energy: -536.488 where: short stacking energy: -225.669 Base-Backbone interact. energy: 1.328 local terms energy: -264.381615 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -689.281206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.281206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.281206 (E_RNA) where: Base-Base interactions energy: -449.623 where: short stacking energy: -187.392 Base-Backbone interact. energy: -0.145 local terms energy: -239.513267 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -671.862081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.862081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.862081 (E_RNA) where: Base-Base interactions energy: -451.981 where: short stacking energy: -202.415 Base-Backbone interact. energy: 0.007 local terms energy: -219.887994 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -55.197 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -564.155624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155624 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.504 local terms energy: -203.523699 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -37.294 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -488.219927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.219927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.219927 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -131.201 Base-Backbone interact. energy: 1.625 local terms energy: -180.010014 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -28.898 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -427.551480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.551480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.551480 (E_RNA) where: Base-Base interactions energy: -248.647 where: short stacking energy: -120.094 Base-Backbone interact. energy: 0.510 local terms energy: -179.414412 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -25.796 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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -880.076718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.076718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.076718 (E_RNA) where: Base-Base interactions energy: -615.684 where: short stacking energy: -248.548 Base-Backbone interact. energy: -0.722 local terms energy: -263.671010 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -75.743 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -849.061925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.061925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.061925 (E_RNA) where: Base-Base interactions energy: -563.919 where: short stacking energy: -241.871 Base-Backbone interact. energy: 0.323 local terms energy: -285.465716 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -82.432 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -829.410101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.410101 (E_RNA) where: Base-Base interactions energy: -581.590 where: short stacking energy: -242.187 Base-Backbone interact. energy: -0.730 local terms energy: -247.091001 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -73.567 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: 20 Temperature: 1.050000 Total energy: -796.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.444968 (E_RNA) where: Base-Base interactions energy: -540.035 where: short stacking energy: -227.706 Base-Backbone interact. energy: -2.419 local terms energy: -253.991025 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -69.878 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -832.703031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.703031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.703031 (E_RNA) where: Base-Base interactions energy: -587.339 where: short stacking energy: -246.888 Base-Backbone interact. energy: -1.116 local terms energy: -244.247977 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -80.163 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -682.805773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.805773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.805773 (E_RNA) where: Base-Base interactions energy: -459.827 where: short stacking energy: -192.067 Base-Backbone interact. energy: -0.081 local terms energy: -222.897740 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -61.635 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: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -647.608007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.608007 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -192.631 Base-Backbone interact. energy: -1.604 local terms energy: -220.570605 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -59.346 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -503.453098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.453098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.453098 (E_RNA) where: Base-Base interactions energy: -318.746 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.683 local terms energy: -184.024600 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -26.845 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -472.383258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383258 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.055 local terms energy: -186.432849 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -400.796319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.796319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.796319 (E_RNA) where: Base-Base interactions energy: -241.265 where: short stacking energy: -115.370 Base-Backbone interact. energy: 0.945 local terms energy: -160.476258 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -11.809 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -889.326188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.326188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.326188 (E_RNA) where: Base-Base interactions energy: -597.700 where: short stacking energy: -250.938 Base-Backbone interact. energy: -0.546 local terms energy: -291.080121 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -854.389087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.389087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.389087 (E_RNA) where: Base-Base interactions energy: -575.343 where: short stacking energy: -245.216 Base-Backbone interact. energy: -0.250 local terms energy: -278.795920 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -82.633 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -826.081979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.081979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.081979 (E_RNA) where: Base-Base interactions energy: -570.817 where: short stacking energy: -244.810 Base-Backbone interact. energy: 0.446 local terms energy: -255.710936 where: bonds (distance) C4'-P energy: -53.179 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -71.475 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -825.599656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.599656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.599656 (E_RNA) where: Base-Base interactions energy: -571.568 where: short stacking energy: -245.294 Base-Backbone interact. energy: -2.253 local terms energy: -251.778449 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -78.452 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -797.854953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.854953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.854953 (E_RNA) where: Base-Base interactions energy: -549.805 where: short stacking energy: -226.864 Base-Backbone interact. energy: -0.645 local terms energy: -247.404778 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -71.984 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -688.145356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.145356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.145356 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -194.628 Base-Backbone interact. energy: -0.144 local terms energy: -228.680611 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -69.204 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -649.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.967482 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -187.233 Base-Backbone interact. energy: -0.160 local terms energy: -223.118081 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -58.636 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -509.544342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.544342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544342 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -145.832 Base-Backbone interact. energy: -1.020 local terms energy: -182.725426 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -22.883 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -457.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648640 (E_RNA) where: Base-Base interactions energy: -285.503 where: short stacking energy: -141.683 Base-Backbone interact. energy: 0.882 local terms energy: -173.027638 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -20.109 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.179641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.179641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.179641 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -96.111 Base-Backbone interact. energy: 2.840 local terms energy: -176.048062 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -13.498 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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -865.874342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.874342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.874342 (E_RNA) where: Base-Base interactions energy: -582.249 where: short stacking energy: -240.481 Base-Backbone interact. energy: -1.306 local terms energy: -282.319626 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -865.670410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.670410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.670410 (E_RNA) where: Base-Base interactions energy: -606.594 where: short stacking energy: -238.900 Base-Backbone interact. energy: -0.949 local terms energy: -258.127355 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -75.376 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: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -826.120739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.120739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.120739 (E_RNA) where: Base-Base interactions energy: -575.691 where: short stacking energy: -244.207 Base-Backbone interact. energy: -0.628 local terms energy: -249.802154 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -797.488573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.488573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.488573 (E_RNA) where: Base-Base interactions energy: -556.851 where: short stacking energy: -232.756 Base-Backbone interact. energy: -0.756 local terms energy: -239.881106 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -782.646298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.646298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.646298 (E_RNA) where: Base-Base interactions energy: -540.095 where: short stacking energy: -227.233 Base-Backbone interact. energy: -0.582 local terms energy: -241.969170 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -71.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -673.376850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.376850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.376850 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -186.436 Base-Backbone interact. energy: -0.647 local terms energy: -232.503539 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -47.463 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: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -643.318837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.318837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.318837 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -206.396 Base-Backbone interact. energy: -0.240 local terms energy: -219.726333 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -469.381824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.381824 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -147.013 Base-Backbone interact. energy: 1.986 local terms energy: -185.084400 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -446.460044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.460044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.460044 (E_RNA) where: Base-Base interactions energy: -246.610 where: short stacking energy: -127.937 Base-Backbone interact. energy: -1.073 local terms energy: -198.776869 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -34.008 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -386.653961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.653961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.653961 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -110.674 Base-Backbone interact. energy: 0.665 local terms energy: -162.714480 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -8.213 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -869.069639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.069639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.069639 (E_RNA) where: Base-Base interactions energy: -596.929 where: short stacking energy: -249.154 Base-Backbone interact. energy: -1.482 local terms energy: -270.658485 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -879.312850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.312850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.312850 (E_RNA) where: Base-Base interactions energy: -613.299 where: short stacking energy: -243.938 Base-Backbone interact. energy: -1.718 local terms energy: -264.295398 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -80.393 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -830.296025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.296025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.296025 (E_RNA) where: Base-Base interactions energy: -560.764 where: short stacking energy: -226.590 Base-Backbone interact. energy: -0.677 local terms energy: -268.854488 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -72.844 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -783.204279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.204279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.204279 (E_RNA) where: Base-Base interactions energy: -533.692 where: short stacking energy: -228.676 Base-Backbone interact. energy: -2.016 local terms energy: -247.495908 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -765.811389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.811389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.811389 (E_RNA) where: Base-Base interactions energy: -525.724 where: short stacking energy: -224.441 Base-Backbone interact. energy: 0.052 local terms energy: -240.138951 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -71.758 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -681.893198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.893198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.893198 (E_RNA) where: Base-Base interactions energy: -471.673 where: short stacking energy: -214.195 Base-Backbone interact. energy: -1.657 local terms energy: -208.562232 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -64.259 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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -656.845801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.845801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.845801 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -179.714 Base-Backbone interact. energy: -2.235 local terms energy: -215.908515 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -525.287577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.287577 (E_RNA) where: Base-Base interactions energy: -326.172 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.941 local terms energy: -198.174910 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -49.447 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -464.947347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.947347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.947347 (E_RNA) where: Base-Base interactions energy: -282.481 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.786 local terms energy: -181.681179 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -334.535199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.535199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535199 (E_RNA) where: Base-Base interactions energy: -176.895 where: short stacking energy: -90.147 Base-Backbone interact. energy: -1.055 local terms energy: -156.585038 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.223 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -882.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.518365 (E_RNA) where: Base-Base interactions energy: -614.767 where: short stacking energy: -251.794 Base-Backbone interact. energy: -1.945 local terms energy: -265.806588 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -81.739 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -853.700458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.700458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.700458 (E_RNA) where: Base-Base interactions energy: -583.217 where: short stacking energy: -248.034 Base-Backbone interact. energy: -0.848 local terms energy: -269.635894 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -82.143 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -822.593767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.593767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.593767 (E_RNA) where: Base-Base interactions energy: -571.870 where: short stacking energy: -250.691 Base-Backbone interact. energy: -0.196 local terms energy: -250.527743 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -75.681 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -740.043489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.043489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.043489 (E_RNA) where: Base-Base interactions energy: -515.439 where: short stacking energy: -232.106 Base-Backbone interact. energy: -0.407 local terms energy: -224.197147 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -773.191410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.191410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.191410 (E_RNA) where: Base-Base interactions energy: -527.149 where: short stacking energy: -213.704 Base-Backbone interact. energy: -1.081 local terms energy: -244.960973 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -62.868 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -682.040851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.040851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.040851 (E_RNA) where: Base-Base interactions energy: -450.682 where: short stacking energy: -205.006 Base-Backbone interact. energy: 0.256 local terms energy: -231.615337 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -660.729135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.729135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.729135 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -197.534 Base-Backbone interact. energy: -0.218 local terms energy: -218.254826 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -582.225850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225850 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -156.042 Base-Backbone interact. energy: -1.967 local terms energy: -191.124576 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -461.018546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.018546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.018546 (E_RNA) where: Base-Base interactions energy: -288.596 where: short stacking energy: -141.082 Base-Backbone interact. energy: -1.623 local terms energy: -170.799885 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -30.952 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -327.382542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.382542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.382542 (E_RNA) where: Base-Base interactions energy: -172.073 where: short stacking energy: -86.599 Base-Backbone interact. energy: 0.933 local terms energy: -156.242361 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -22.624 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -872.145862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.145862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.145862 (E_RNA) where: Base-Base interactions energy: -600.327 where: short stacking energy: -261.904 Base-Backbone interact. energy: -1.069 local terms energy: -270.750380 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -82.108 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -840.452490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.452490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.452490 (E_RNA) where: Base-Base interactions energy: -579.113 where: short stacking energy: -244.120 Base-Backbone interact. energy: -1.767 local terms energy: -259.573264 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -72.871 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: 25 Temperature: 1.000000 Total energy: -831.938953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.938953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.938953 (E_RNA) where: Base-Base interactions energy: -578.116 where: short stacking energy: -226.885 Base-Backbone interact. energy: -1.899 local terms energy: -251.923303 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -761.646527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.646527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.646527 (E_RNA) where: Base-Base interactions energy: -525.048 where: short stacking energy: -216.011 Base-Backbone interact. energy: -1.407 local terms energy: -235.191875 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -66.384 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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -703.018001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.018001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.018001 (E_RNA) where: Base-Base interactions energy: -491.034 where: short stacking energy: -214.624 Base-Backbone interact. energy: -0.360 local terms energy: -211.624454 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -56.113 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: 25 Temperature: 1.150000 Total energy: -692.787740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.787740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.787740 (E_RNA) where: Base-Base interactions energy: -480.504 where: short stacking energy: -205.547 Base-Backbone interact. energy: -0.376 local terms energy: -211.908124 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -58.061 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -650.804350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.804350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.804350 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -176.485 Base-Backbone interact. energy: -1.190 local terms energy: -217.176034 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -51.978 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: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -569.706509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706509 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.517 local terms energy: -199.219017 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.122 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -505.080978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.080978 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.299 local terms energy: -184.173938 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.495 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -304.655233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.655233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.655233 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.399 local terms energy: -153.878882 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -6.751 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -871.690566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.690566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.690566 (E_RNA) where: Base-Base interactions energy: -594.301 where: short stacking energy: -252.926 Base-Backbone interact. energy: -1.351 local terms energy: -276.039176 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -80.716 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -838.213048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.213048 (E_RNA) where: Base-Base interactions energy: -576.401 where: short stacking energy: -229.413 Base-Backbone interact. energy: -1.375 local terms energy: -260.436688 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -824.280518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.280518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.280518 (E_RNA) where: Base-Base interactions energy: -585.503 where: short stacking energy: -238.595 Base-Backbone interact. energy: -0.377 local terms energy: -238.400414 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -76.260 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -792.592422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.592422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.592422 (E_RNA) where: Base-Base interactions energy: -528.429 where: short stacking energy: -231.602 Base-Backbone interact. energy: -0.012 local terms energy: -264.151182 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -76.658 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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -730.870880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.870880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.870880 (E_RNA) where: Base-Base interactions energy: -489.992 where: short stacking energy: -227.824 Base-Backbone interact. energy: 2.530 local terms energy: -243.408611 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -682.142520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.142520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.142520 (E_RNA) where: Base-Base interactions energy: -476.006 where: short stacking energy: -200.601 Base-Backbone interact. energy: 0.545 local terms energy: -206.681613 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -56.637 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -642.591352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.591352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.591352 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -183.175 Base-Backbone interact. energy: -0.508 local terms energy: -215.889085 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -48.778 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -591.645983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645983 (E_RNA) where: Base-Base interactions energy: -370.941 where: short stacking energy: -153.866 Base-Backbone interact. energy: 0.952 local terms energy: -221.656530 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -54.797 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -475.956514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.956514 (E_RNA) where: Base-Base interactions energy: -291.673 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.698 local terms energy: -183.585668 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -22.756 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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -298.475521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.475521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.475521 (E_RNA) where: Base-Base interactions energy: -149.502 where: short stacking energy: -72.023 Base-Backbone interact. energy: 2.040 local terms energy: -151.013884 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: 6.815 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -895.749153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.749153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.749153 (E_RNA) where: Base-Base interactions energy: -619.402 where: short stacking energy: -260.437 Base-Backbone interact. energy: -2.477 local terms energy: -273.870097 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -78.317 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -856.063951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.063951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.063951 (E_RNA) where: Base-Base interactions energy: -585.070 where: short stacking energy: -238.457 Base-Backbone interact. energy: -0.157 local terms energy: -270.837396 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -78.716 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -823.642086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.642086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.642086 (E_RNA) where: Base-Base interactions energy: -570.188 where: short stacking energy: -231.389 Base-Backbone interact. energy: -2.167 local terms energy: -251.286642 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -736.174011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.174011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.174011 (E_RNA) where: Base-Base interactions energy: -490.768 where: short stacking energy: -211.649 Base-Backbone interact. energy: -0.270 local terms energy: -245.136228 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -63.254 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -769.668985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.668985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.668985 (E_RNA) where: Base-Base interactions energy: -524.464 where: short stacking energy: -219.376 Base-Backbone interact. energy: 1.252 local terms energy: -246.457181 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -67.835 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -626.173371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.173371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.173371 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -184.083 Base-Backbone interact. energy: 0.678 local terms energy: -221.791145 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -57.776 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -642.481056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.481056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.481056 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -171.892 Base-Backbone interact. energy: -1.149 local terms energy: -218.065998 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -50.949 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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -590.781928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781928 (E_RNA) where: Base-Base interactions energy: -385.706 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.342 local terms energy: -204.733954 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -31.621 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -513.082659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.082659 (E_RNA) where: Base-Base interactions energy: -327.334 where: short stacking energy: -139.556 Base-Backbone interact. energy: -1.325 local terms energy: -184.423783 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -369.445456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.445456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.445456 (E_RNA) where: Base-Base interactions energy: -208.924 where: short stacking energy: -92.969 Base-Backbone interact. energy: 1.637 local terms energy: -162.158564 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -4.315 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -865.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.739332 (E_RNA) where: Base-Base interactions energy: -588.642 where: short stacking energy: -245.231 Base-Backbone interact. energy: -0.356 local terms energy: -276.740681 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -78.364 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -853.210434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.210434 (E_RNA) where: Base-Base interactions energy: -578.713 where: short stacking energy: -226.705 Base-Backbone interact. energy: -0.452 local terms energy: -274.045785 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -75.825 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: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -812.708363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.708363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.708363 (E_RNA) where: Base-Base interactions energy: -577.463 where: short stacking energy: -238.788 Base-Backbone interact. energy: 3.722 local terms energy: -238.967488 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -738.555549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.555549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.555549 (E_RNA) where: Base-Base interactions energy: -495.053 where: short stacking energy: -215.994 Base-Backbone interact. energy: -0.468 local terms energy: -243.035055 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -65.101 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: 28 Temperature: 1.100000 Total energy: -769.964057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.964057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.964057 (E_RNA) where: Base-Base interactions energy: -514.423 where: short stacking energy: -212.384 Base-Backbone interact. energy: -0.675 local terms energy: -254.866691 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -74.194 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: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -608.673223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.673223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673223 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.549 local terms energy: -206.466575 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -620.100774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.100774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.100774 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.349 local terms energy: -210.084295 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -46.302 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -619.449129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.449129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.449129 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -171.561 Base-Backbone interact. energy: 1.104 local terms energy: -213.016766 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -462.212283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.212283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.212283 (E_RNA) where: Base-Base interactions energy: -300.199 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.458 local terms energy: -161.555547 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -313.268142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.268142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.268142 (E_RNA) where: Base-Base interactions energy: -191.654 where: short stacking energy: -79.219 Base-Backbone interact. energy: 0.213 local terms energy: -121.826859 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -5.862 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -871.353178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.353178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.353178 (E_RNA) where: Base-Base interactions energy: -603.122 where: short stacking energy: -237.441 Base-Backbone interact. energy: -0.315 local terms energy: -267.915511 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -74.898 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -844.032585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.032585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.032585 (E_RNA) where: Base-Base interactions energy: -584.079 where: short stacking energy: -238.152 Base-Backbone interact. energy: -1.615 local terms energy: -258.339466 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -852.184258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.184258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.184258 (E_RNA) where: Base-Base interactions energy: -579.494 where: short stacking energy: -242.353 Base-Backbone interact. energy: -0.893 local terms energy: -271.797073 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -79.579 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: 29 Temperature: 1.050000 Total energy: -771.514458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.514458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.514458 (E_RNA) where: Base-Base interactions energy: -531.635 where: short stacking energy: -220.289 Base-Backbone interact. energy: -0.987 local terms energy: -238.892908 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -64.174 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -713.202306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.202306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.202306 (E_RNA) where: Base-Base interactions energy: -484.962 where: short stacking energy: -205.892 Base-Backbone interact. energy: -0.667 local terms energy: -227.573393 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -622.339204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.339204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.339204 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -177.670 Base-Backbone interact. energy: -0.536 local terms energy: -219.176880 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -47.759 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -583.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511666 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.191 local terms energy: -215.756795 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -48.674 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -635.982836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.982836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.982836 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.399 local terms energy: -225.231224 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -46.405 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -531.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.095168 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -166.727 Base-Backbone interact. energy: 0.525 local terms energy: -179.708463 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -54.680 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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -319.870469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.870469 (E_RNA) where: Base-Base interactions energy: -181.833 where: short stacking energy: -85.097 Base-Backbone interact. energy: 0.449 local terms energy: -138.486572 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: 3.415 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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -858.177626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.177626 (E_RNA) where: Base-Base interactions energy: -584.660 where: short stacking energy: -241.199 Base-Backbone interact. energy: -0.346 local terms energy: -273.171407 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -862.908299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.908299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.908299 (E_RNA) where: Base-Base interactions energy: -593.609 where: short stacking energy: -248.992 Base-Backbone interact. energy: -1.407 local terms energy: -267.891543 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -74.020 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -822.179847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.179847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.179847 (E_RNA) where: Base-Base interactions energy: -570.255 where: short stacking energy: -228.319 Base-Backbone interact. energy: -0.309 local terms energy: -251.615954 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -75.954 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -764.705650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.705650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.705650 (E_RNA) where: Base-Base interactions energy: -534.132 where: short stacking energy: -214.721 Base-Backbone interact. energy: 0.918 local terms energy: -231.491129 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -65.911 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -731.295958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.295958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.295958 (E_RNA) where: Base-Base interactions energy: -500.962 where: short stacking energy: -218.955 Base-Backbone interact. energy: -0.206 local terms energy: -230.127832 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -63.941 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -645.809280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.809280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.809280 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -182.818 Base-Backbone interact. energy: 0.826 local terms energy: -225.096328 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -46.209 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -653.994272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.994272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.994272 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -181.545 Base-Backbone interact. energy: 0.693 local terms energy: -226.142454 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -51.638 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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -537.763995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.763995 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -162.494 Base-Backbone interact. energy: 0.702 local terms energy: -186.360189 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -35.065 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -528.092155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092155 (E_RNA) where: Base-Base interactions energy: -331.910 where: short stacking energy: -148.159 Base-Backbone interact. energy: 0.346 local terms energy: -196.527266 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -34.859 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -321.020971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.020971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.020971 (E_RNA) where: Base-Base interactions energy: -162.629 where: short stacking energy: -91.588 Base-Backbone interact. energy: 0.748 local terms energy: -159.139453 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: 0.610 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -872.908338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.908338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.908338 (E_RNA) where: Base-Base interactions energy: -585.658 where: short stacking energy: -264.030 Base-Backbone interact. energy: -0.901 local terms energy: -286.350123 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -82.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -852.427354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.427354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.427354 (E_RNA) where: Base-Base interactions energy: -589.702 where: short stacking energy: -229.426 Base-Backbone interact. energy: -0.057 local terms energy: -262.668454 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -66.621 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -851.704639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.704639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.704639 (E_RNA) where: Base-Base interactions energy: -580.733 where: short stacking energy: -254.996 Base-Backbone interact. energy: -0.521 local terms energy: -270.450163 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -81.931 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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -758.026390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.026390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.026390 (E_RNA) where: Base-Base interactions energy: -517.857 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.197 local terms energy: -239.972546 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -65.731 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -737.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.098387 (E_RNA) where: Base-Base interactions energy: -494.878 where: short stacking energy: -199.838 Base-Backbone interact. energy: -0.056 local terms energy: -242.164405 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -692.708619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.708619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.708619 (E_RNA) where: Base-Base interactions energy: -464.556 where: short stacking energy: -204.710 Base-Backbone interact. energy: -2.028 local terms energy: -226.124135 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -59.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -609.200000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.200000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.200000 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -184.975 Base-Backbone interact. energy: -0.408 local terms energy: -196.118088 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -48.693 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -532.091912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.091912 (E_RNA) where: Base-Base interactions energy: -338.600 where: short stacking energy: -152.886 Base-Backbone interact. energy: 4.643 local terms energy: -198.135308 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -35.681 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -496.360742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.360742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.360742 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.653 local terms energy: -179.319878 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -32.012 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -312.905545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.905545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.905545 (E_RNA) where: Base-Base interactions energy: -149.798 where: short stacking energy: -74.717 Base-Backbone interact. energy: -0.633 local terms energy: -162.474459 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -875.536169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.536169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.536169 (E_RNA) where: Base-Base interactions energy: -604.766 where: short stacking energy: -247.872 Base-Backbone interact. energy: 0.214 local terms energy: -270.983763 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -79.749 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -845.163398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.163398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.163398 (E_RNA) where: Base-Base interactions energy: -581.085 where: short stacking energy: -246.709 Base-Backbone interact. energy: -1.235 local terms energy: -262.843853 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -78.513 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -838.145517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.145517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.145517 (E_RNA) where: Base-Base interactions energy: -581.463 where: short stacking energy: -240.055 Base-Backbone interact. energy: -0.322 local terms energy: -256.360406 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -74.905 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -795.353778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.353778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.353778 (E_RNA) where: Base-Base interactions energy: -527.614 where: short stacking energy: -233.295 Base-Backbone interact. energy: -0.432 local terms energy: -267.307302 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -749.663977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.663977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.663977 (E_RNA) where: Base-Base interactions energy: -515.321 where: short stacking energy: -221.603 Base-Backbone interact. energy: -0.222 local terms energy: -234.120842 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -62.457 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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -661.099078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.099078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.099078 (E_RNA) where: Base-Base interactions energy: -454.089 where: short stacking energy: -200.337 Base-Backbone interact. energy: 1.967 local terms energy: -208.977804 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -53.799 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -601.022676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022676 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -153.277 Base-Backbone interact. energy: -1.047 local terms energy: -224.854093 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -42.984 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -565.403517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.403517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403517 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.999 local terms energy: -192.610708 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -44.987 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -466.645726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.645726 (E_RNA) where: Base-Base interactions energy: -288.168 where: short stacking energy: -134.828 Base-Backbone interact. energy: -0.995 local terms energy: -177.483187 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -275.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.827538 (E_RNA) where: Base-Base interactions energy: -135.819 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.184 local terms energy: -139.824633 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: 7.014 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -892.098859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.098859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.098859 (E_RNA) where: Base-Base interactions energy: -622.155 where: short stacking energy: -244.113 Base-Backbone interact. energy: 2.052 local terms energy: -271.996158 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -78.513 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -856.128237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.128237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.128237 (E_RNA) where: Base-Base interactions energy: -597.067 where: short stacking energy: -254.887 Base-Backbone interact. energy: -0.910 local terms energy: -258.151642 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -797.449438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.449438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.449438 (E_RNA) where: Base-Base interactions energy: -539.154 where: short stacking energy: -220.036 Base-Backbone interact. energy: 0.285 local terms energy: -258.580135 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -74.266 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -812.114015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.114015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.114015 (E_RNA) where: Base-Base interactions energy: -570.351 where: short stacking energy: -247.901 Base-Backbone interact. energy: -0.498 local terms energy: -241.265656 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -757.763417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.763417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.763417 (E_RNA) where: Base-Base interactions energy: -513.692 where: short stacking energy: -219.193 Base-Backbone interact. energy: 0.309 local terms energy: -244.379985 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -70.235 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -669.698507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.698507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.698507 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -196.561 Base-Backbone interact. energy: -1.060 local terms energy: -226.230346 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -60.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -632.554675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.554675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.554675 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -180.859 Base-Backbone interact. energy: -1.360 local terms energy: -220.902347 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -48.569 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -552.105614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.105614 (E_RNA) where: Base-Base interactions energy: -347.101 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.427 local terms energy: -204.577951 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -35.436 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: 33 Temperature: 1.300000 Total energy: -443.936470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.936470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.936470 (E_RNA) where: Base-Base interactions energy: -287.527 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.314 local terms energy: -156.095330 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -21.461 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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -249.986566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.986566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.986566 (E_RNA) where: Base-Base interactions energy: -110.813 where: short stacking energy: -63.456 Base-Backbone interact. energy: 0.193 local terms energy: -139.365842 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: 2.526 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -883.955236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.955236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.955236 (E_RNA) where: Base-Base interactions energy: -621.810 where: short stacking energy: -237.006 Base-Backbone interact. energy: 0.492 local terms energy: -262.636696 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -76.336 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -862.455766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.455766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.455766 (E_RNA) where: Base-Base interactions energy: -592.976 where: short stacking energy: -251.952 Base-Backbone interact. energy: -0.480 local terms energy: -269.000649 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -80.726 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -824.322019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.322019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.322019 (E_RNA) where: Base-Base interactions energy: -582.338 where: short stacking energy: -238.593 Base-Backbone interact. energy: -1.106 local terms energy: -240.877594 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -814.934425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.934425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.934425 (E_RNA) where: Base-Base interactions energy: -559.595 where: short stacking energy: -237.041 Base-Backbone interact. energy: -0.251 local terms energy: -255.088308 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -80.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -754.164288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.164288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.164288 (E_RNA) where: Base-Base interactions energy: -501.426 where: short stacking energy: -223.737 Base-Backbone interact. energy: -0.905 local terms energy: -251.833192 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -70.441 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: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -691.549298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.549298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.549298 (E_RNA) where: Base-Base interactions energy: -452.555 where: short stacking energy: -200.665 Base-Backbone interact. energy: -0.471 local terms energy: -238.524187 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -55.213 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -527.369779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.369779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.369779 (E_RNA) where: Base-Base interactions energy: -330.399 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.789 local terms energy: -196.181843 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -40.000 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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -636.700577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.700577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.700577 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -176.784 Base-Backbone interact. energy: -1.062 local terms energy: -201.251936 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -47.101 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -393.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.490619 (E_RNA) where: Base-Base interactions energy: -232.076 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.916 local terms energy: -160.498360 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -21.497 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -241.137325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.137325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.137325 (E_RNA) where: Base-Base interactions energy: -82.707 where: short stacking energy: -75.543 Base-Backbone interact. energy: -1.948 local terms energy: -156.482851 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -890.279124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.279124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.279124 (E_RNA) where: Base-Base interactions energy: -624.934 where: short stacking energy: -243.142 Base-Backbone interact. energy: 2.201 local terms energy: -267.546190 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -73.715 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: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -866.309780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.309780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.309780 (E_RNA) where: Base-Base interactions energy: -578.481 where: short stacking energy: -240.535 Base-Backbone interact. energy: -0.146 local terms energy: -287.682958 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -81.123 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -813.686354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.686354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.686354 (E_RNA) where: Base-Base interactions energy: -567.166 where: short stacking energy: -240.915 Base-Backbone interact. energy: -0.871 local terms energy: -245.649153 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -71.670 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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -821.995947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.995947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.995947 (E_RNA) where: Base-Base interactions energy: -571.705 where: short stacking energy: -234.313 Base-Backbone interact. energy: -1.712 local terms energy: -248.579056 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -762.775127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.775127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.775127 (E_RNA) where: Base-Base interactions energy: -520.018 where: short stacking energy: -225.046 Base-Backbone interact. energy: -0.641 local terms energy: -242.116093 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -72.977 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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -675.416264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.416264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.416264 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.610 local terms energy: -227.852434 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -562.899436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899436 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -163.141 Base-Backbone interact. energy: 0.193 local terms energy: -180.419125 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -33.195 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: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -590.334068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334068 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.666 local terms energy: -181.828299 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -40.051 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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -415.402899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.402899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.402899 (E_RNA) where: Base-Base interactions energy: -253.387 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.912 local terms energy: -161.103595 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -20.956 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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -213.926576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.926576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.926576 (E_RNA) where: Base-Base interactions energy: -65.150 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.334 local terms energy: -148.442515 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: 6.323 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -888.445553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.445553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.445553 (E_RNA) where: Base-Base interactions energy: -602.438 where: short stacking energy: -240.348 Base-Backbone interact. energy: -1.115 local terms energy: -284.892631 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -82.734 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: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -861.242686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.242686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.242686 (E_RNA) where: Base-Base interactions energy: -596.454 where: short stacking energy: -247.456 Base-Backbone interact. energy: -0.301 local terms energy: -264.487362 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -79.048 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -850.799386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.799386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.799386 (E_RNA) where: Base-Base interactions energy: -594.233 where: short stacking energy: -244.019 Base-Backbone interact. energy: -1.664 local terms energy: -254.902587 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -74.397 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -782.035904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.035904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.035904 (E_RNA) where: Base-Base interactions energy: -544.992 where: short stacking energy: -216.338 Base-Backbone interact. energy: -1.646 local terms energy: -235.397815 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -711.731510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.731510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.731510 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -200.946 Base-Backbone interact. energy: 0.391 local terms energy: -248.605367 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -62.304 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -734.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.320148 (E_RNA) where: Base-Base interactions energy: -486.461 where: short stacking energy: -205.944 Base-Backbone interact. energy: 2.033 local terms energy: -249.891610 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -67.456 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: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -610.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297754 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -158.243 Base-Backbone interact. energy: 0.025 local terms energy: -225.267788 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -48.884 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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -533.480350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.480350 (E_RNA) where: Base-Base interactions energy: -346.424 where: short stacking energy: -161.180 Base-Backbone interact. energy: -1.327 local terms energy: -185.728663 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -37.044 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -434.561438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.561438 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -114.699 Base-Backbone interact. energy: 0.681 local terms energy: -175.080906 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -216.802899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.802899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.802899 (E_RNA) where: Base-Base interactions energy: -62.932 where: short stacking energy: -60.749 Base-Backbone interact. energy: -1.021 local terms energy: -152.849292 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -6.062 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -887.641060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.641060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.641060 (E_RNA) where: Base-Base interactions energy: -626.910 where: short stacking energy: -252.905 Base-Backbone interact. energy: -1.055 local terms energy: -259.676440 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -859.499079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.499079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.499079 (E_RNA) where: Base-Base interactions energy: -588.746 where: short stacking energy: -259.480 Base-Backbone interact. energy: -0.598 local terms energy: -270.155327 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -82.502 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -832.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.708323 (E_RNA) where: Base-Base interactions energy: -569.762 where: short stacking energy: -243.198 Base-Backbone interact. energy: -0.493 local terms energy: -262.452949 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -792.919548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.919548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.919548 (E_RNA) where: Base-Base interactions energy: -551.309 where: short stacking energy: -230.496 Base-Backbone interact. energy: -1.186 local terms energy: -240.424313 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -697.358220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.358220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.358220 (E_RNA) where: Base-Base interactions energy: -457.262 where: short stacking energy: -184.380 Base-Backbone interact. energy: 0.401 local terms energy: -240.497798 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -725.928458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.928458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.928458 (E_RNA) where: Base-Base interactions energy: -496.924 where: short stacking energy: -216.398 Base-Backbone interact. energy: 1.309 local terms energy: -230.313881 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -63.035 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -629.593434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.593434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.593434 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -167.448 Base-Backbone interact. energy: 1.406 local terms energy: -225.122251 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -51.799 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -516.144691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144691 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -141.843 Base-Backbone interact. energy: -1.225 local terms energy: -198.053145 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -381.280233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.280233 (E_RNA) where: Base-Base interactions energy: -215.350 where: short stacking energy: -101.246 Base-Backbone interact. energy: -1.582 local terms energy: -164.348070 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -216.436717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.436717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.436717 (E_RNA) where: Base-Base interactions energy: -90.133 where: short stacking energy: -62.108 Base-Backbone interact. energy: -0.660 local terms energy: -125.643690 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -6.017 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -874.184201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.184201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.184201 (E_RNA) where: Base-Base interactions energy: -584.772 where: short stacking energy: -247.875 Base-Backbone interact. energy: -0.011 local terms energy: -289.401452 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -79.890 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -849.758652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.758652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.758652 (E_RNA) where: Base-Base interactions energy: -582.636 where: short stacking energy: -224.968 Base-Backbone interact. energy: 0.385 local terms energy: -267.507621 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -70.866 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: 38 Temperature: 1.000000 Total energy: -797.236823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.236823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.236823 (E_RNA) where: Base-Base interactions energy: -539.819 where: short stacking energy: -224.941 Base-Backbone interact. energy: -0.471 local terms energy: -256.946470 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -66.100 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -828.467756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.467756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.467756 (E_RNA) where: Base-Base interactions energy: -563.761 where: short stacking energy: -231.651 Base-Backbone interact. energy: -1.786 local terms energy: -262.920064 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -733.440551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.440551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.440551 (E_RNA) where: Base-Base interactions energy: -489.300 where: short stacking energy: -217.475 Base-Backbone interact. energy: -1.514 local terms energy: -242.626041 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -71.470 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: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -681.876094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.876094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.876094 (E_RNA) where: Base-Base interactions energy: -444.677 where: short stacking energy: -192.137 Base-Backbone interact. energy: 0.945 local terms energy: -238.143888 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -63.911 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: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -635.694774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.694774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.694774 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -167.378 Base-Backbone interact. energy: -1.026 local terms energy: -199.315901 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -40.974 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -519.395185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.395185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.395185 (E_RNA) where: Base-Base interactions energy: -334.487 where: short stacking energy: -148.673 Base-Backbone interact. energy: 0.368 local terms energy: -185.276029 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -30.483 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -395.657881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657881 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.896 local terms energy: -164.445393 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -18.435 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -223.407020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.407020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.407020 (E_RNA) where: Base-Base interactions energy: -81.578 where: short stacking energy: -69.150 Base-Backbone interact. energy: 2.201 local terms energy: -144.030153 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: 1.209 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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -885.313636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.313636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.313636 (E_RNA) where: Base-Base interactions energy: -602.620 where: short stacking energy: -249.624 Base-Backbone interact. energy: -0.048 local terms energy: -282.646145 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -84.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -857.300268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.300268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.300268 (E_RNA) where: Base-Base interactions energy: -603.113 where: short stacking energy: -240.958 Base-Backbone interact. energy: -1.795 local terms energy: -252.392414 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -71.512 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -799.165298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.165298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.165298 (E_RNA) where: Base-Base interactions energy: -552.659 where: short stacking energy: -224.575 Base-Backbone interact. energy: -0.674 local terms energy: -245.831915 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -827.296137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.296137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.296137 (E_RNA) where: Base-Base interactions energy: -570.620 where: short stacking energy: -238.715 Base-Backbone interact. energy: -0.281 local terms energy: -256.395221 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -743.994837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.994837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.994837 (E_RNA) where: Base-Base interactions energy: -491.723 where: short stacking energy: -219.712 Base-Backbone interact. energy: -0.078 local terms energy: -252.193105 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -65.213 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -714.645072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.645072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.645072 (E_RNA) where: Base-Base interactions energy: -460.079 where: short stacking energy: -205.581 Base-Backbone interact. energy: 0.445 local terms energy: -255.010695 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -60.588 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: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -635.574643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.574643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.574643 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -177.418 Base-Backbone interact. energy: 1.375 local terms energy: -213.292414 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -35.423 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -552.266224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.266224 (E_RNA) where: Base-Base interactions energy: -342.065 where: short stacking energy: -158.014 Base-Backbone interact. energy: 0.312 local terms energy: -210.513866 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -38.818 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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -397.401681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.401681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.401681 (E_RNA) where: Base-Base interactions energy: -220.774 where: short stacking energy: -114.104 Base-Backbone interact. energy: 3.529 local terms energy: -180.156151 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -23.858 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -207.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.338368 (E_RNA) where: Base-Base interactions energy: -83.248 where: short stacking energy: -72.940 Base-Backbone interact. energy: -4.391 local terms energy: -119.699128 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: 4.671 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: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -889.285275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.285275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.285275 (E_RNA) where: Base-Base interactions energy: -607.440 where: short stacking energy: -250.716 Base-Backbone interact. energy: -0.603 local terms energy: -281.242741 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -80.121 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -867.833315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.833315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.833315 (E_RNA) where: Base-Base interactions energy: -594.244 where: short stacking energy: -253.139 Base-Backbone interact. energy: -3.478 local terms energy: -270.111396 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -78.260 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -842.524104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.524104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.524104 (E_RNA) where: Base-Base interactions energy: -596.553 where: short stacking energy: -236.270 Base-Backbone interact. energy: -1.308 local terms energy: -244.663702 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -73.292 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -779.655772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.655772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.655772 (E_RNA) where: Base-Base interactions energy: -542.450 where: short stacking energy: -199.740 Base-Backbone interact. energy: -0.957 local terms energy: -236.248625 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -63.655 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -744.144590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.144590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.144590 (E_RNA) where: Base-Base interactions energy: -482.435 where: short stacking energy: -211.745 Base-Backbone interact. energy: 0.398 local terms energy: -262.107504 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -60.994 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -706.295715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.295715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.295715 (E_RNA) where: Base-Base interactions energy: -462.993 where: short stacking energy: -200.623 Base-Backbone interact. energy: 0.352 local terms energy: -243.654581 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -582.274581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274581 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.961 local terms energy: -200.283399 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -634.450127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.450127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.450127 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.378 local terms energy: -214.295219 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -47.386 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -404.839525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.839525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.839525 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -123.570 Base-Backbone interact. energy: -1.194 local terms energy: -170.072885 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -27.796 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: 40 Temperature: 1.350000 Total energy: -216.176993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.176993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.176993 (E_RNA) where: Base-Base interactions energy: -82.429 where: short stacking energy: -80.016 Base-Backbone interact. energy: 0.590 local terms energy: -134.338789 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -6.884 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -878.088214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.088214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.088214 (E_RNA) where: Base-Base interactions energy: -607.504 where: short stacking energy: -255.343 Base-Backbone interact. energy: -0.173 local terms energy: -270.411073 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -79.758 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -846.870381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.870381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.870381 (E_RNA) where: Base-Base interactions energy: -589.030 where: short stacking energy: -253.282 Base-Backbone interact. energy: -0.686 local terms energy: -257.154713 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -74.021 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -840.724318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.724318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.724318 (E_RNA) where: Base-Base interactions energy: -595.305 where: short stacking energy: -248.052 Base-Backbone interact. energy: 0.683 local terms energy: -246.102192 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -76.054 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -763.076908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.076908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.076908 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -224.781 Base-Backbone interact. energy: 1.256 local terms energy: -226.778303 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -747.022718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.022718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.022718 (E_RNA) where: Base-Base interactions energy: -509.027 where: short stacking energy: -216.858 Base-Backbone interact. energy: -0.216 local terms energy: -237.779571 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -689.818548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.818548 (E_RNA) where: Base-Base interactions energy: -474.918 where: short stacking energy: -191.419 Base-Backbone interact. energy: -0.925 local terms energy: -213.975729 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -52.938 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -577.687909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.687909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.687909 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.538 local terms energy: -214.761108 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -638.220298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.220298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.220298 (E_RNA) where: Base-Base interactions energy: -416.186 where: short stacking energy: -182.890 Base-Backbone interact. energy: 1.393 local terms energy: -223.426605 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -366.226120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.226120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.226120 (E_RNA) where: Base-Base interactions energy: -202.423 where: short stacking energy: -84.849 Base-Backbone interact. energy: -0.309 local terms energy: -163.494178 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -5.211 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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -197.400908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.400908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.400908 (E_RNA) where: Base-Base interactions energy: -65.819 where: short stacking energy: -58.610 Base-Backbone interact. energy: -0.355 local terms energy: -131.227355 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: 13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -882.471592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.471592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.471592 (E_RNA) where: Base-Base interactions energy: -606.910 where: short stacking energy: -255.775 Base-Backbone interact. energy: -0.358 local terms energy: -275.203448 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -82.547 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -880.334034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.334034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.334034 (E_RNA) where: Base-Base interactions energy: -602.766 where: short stacking energy: -255.711 Base-Backbone interact. energy: -1.276 local terms energy: -276.291802 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -81.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -831.595658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.595658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.595658 (E_RNA) where: Base-Base interactions energy: -581.205 where: short stacking energy: -242.634 Base-Backbone interact. energy: -0.744 local terms energy: -249.646370 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -73.808 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -818.376143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.376143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.376143 (E_RNA) where: Base-Base interactions energy: -563.283 where: short stacking energy: -228.753 Base-Backbone interact. energy: -0.475 local terms energy: -254.618704 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -68.172 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -726.261948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.261948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.261948 (E_RNA) where: Base-Base interactions energy: -488.904 where: short stacking energy: -211.612 Base-Backbone interact. energy: -0.287 local terms energy: -237.070574 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -703.642023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.642023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.642023 (E_RNA) where: Base-Base interactions energy: -470.691 where: short stacking energy: -201.313 Base-Backbone interact. energy: 0.265 local terms energy: -233.216283 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -56.706 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -660.077823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.077823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.077823 (E_RNA) where: Base-Base interactions energy: -447.561 where: short stacking energy: -184.447 Base-Backbone interact. energy: -2.181 local terms energy: -210.335711 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -528.099318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.099318 (E_RNA) where: Base-Base interactions energy: -338.327 where: short stacking energy: -161.261 Base-Backbone interact. energy: -2.003 local terms energy: -187.769245 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -41.960 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: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -362.293165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293165 (E_RNA) where: Base-Base interactions energy: -202.521 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.594 local terms energy: -159.177864 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -11.101 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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -215.874109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.874109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.874109 (E_RNA) where: Base-Base interactions energy: -98.060 where: short stacking energy: -50.356 Base-Backbone interact. energy: -1.410 local terms energy: -116.404460 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: 3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -884.191345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.191345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.191345 (E_RNA) where: Base-Base interactions energy: -617.960 where: short stacking energy: -250.461 Base-Backbone interact. energy: -0.224 local terms energy: -266.006603 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -80.804 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -897.531462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.531462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.531462 (E_RNA) where: Base-Base interactions energy: -629.179 where: short stacking energy: -271.267 Base-Backbone interact. energy: 0.585 local terms energy: -268.937866 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -80.015 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -830.916917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.916917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.916917 (E_RNA) where: Base-Base interactions energy: -573.873 where: short stacking energy: -218.875 Base-Backbone interact. energy: -0.595 local terms energy: -256.449435 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -73.717 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -773.045480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.045480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.045480 (E_RNA) where: Base-Base interactions energy: -534.749 where: short stacking energy: -222.455 Base-Backbone interact. energy: -0.005 local terms energy: -238.292221 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -62.930 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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -718.117341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.117341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.117341 (E_RNA) where: Base-Base interactions energy: -473.262 where: short stacking energy: -210.159 Base-Backbone interact. energy: 0.390 local terms energy: -245.245057 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -716.294944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.294944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.294944 (E_RNA) where: Base-Base interactions energy: -466.781 where: short stacking energy: -202.197 Base-Backbone interact. energy: -0.007 local terms energy: -249.506974 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -63.078 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: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -689.003274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.003274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.003274 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -206.312 Base-Backbone interact. energy: -0.821 local terms energy: -239.866062 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -62.726 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -561.423594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423594 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.111 local terms energy: -188.826416 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -402.040456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.040456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.040456 (E_RNA) where: Base-Base interactions energy: -242.296 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.545 local terms energy: -159.199821 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -25.712 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -226.218200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.218200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.218200 (E_RNA) where: Base-Base interactions energy: -110.543 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.078 local terms energy: -115.597107 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -2.942 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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -913.205560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.205560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.205560 (E_RNA) where: Base-Base interactions energy: -646.863 where: short stacking energy: -270.636 Base-Backbone interact. energy: 3.357 local terms energy: -269.698885 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -75.750 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -873.540960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.540960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.540960 (E_RNA) where: Base-Base interactions energy: -588.015 where: short stacking energy: -237.362 Base-Backbone interact. energy: -1.185 local terms energy: -284.340649 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -838.596644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.596644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.596644 (E_RNA) where: Base-Base interactions energy: -570.098 where: short stacking energy: -223.479 Base-Backbone interact. energy: -2.130 local terms energy: -266.368288 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -77.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -760.954279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.954279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.954279 (E_RNA) where: Base-Base interactions energy: -525.752 where: short stacking energy: -219.614 Base-Backbone interact. energy: -1.512 local terms energy: -233.689997 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -60.205 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -719.151826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.151826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.151826 (E_RNA) where: Base-Base interactions energy: -474.458 where: short stacking energy: -208.321 Base-Backbone interact. energy: -1.077 local terms energy: -243.616402 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -62.338 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: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -736.435417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.435417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.435417 (E_RNA) where: Base-Base interactions energy: -496.581 where: short stacking energy: -214.272 Base-Backbone interact. energy: -1.382 local terms energy: -238.471618 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -668.142993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.142993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.142993 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -195.402 Base-Backbone interact. energy: -0.324 local terms energy: -235.464384 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -566.016614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.016614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.016614 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -156.309 Base-Backbone interact. energy: 0.223 local terms energy: -215.326730 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -37.603 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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -414.364173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.364173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.364173 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -126.316 Base-Backbone interact. energy: -1.856 local terms energy: -150.799876 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -242.899329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.899329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.899329 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -60.298 Base-Backbone interact. energy: 7.282 local terms energy: -156.033699 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -2.329 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -900.311068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.311068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.311068 (E_RNA) where: Base-Base interactions energy: -629.383 where: short stacking energy: -258.734 Base-Backbone interact. energy: -1.630 local terms energy: -269.298239 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -76.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -849.114430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.114430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.114430 (E_RNA) where: Base-Base interactions energy: -578.357 where: short stacking energy: -250.561 Base-Backbone interact. energy: -1.732 local terms energy: -269.025747 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -76.633 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -824.739938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.739938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.739938 (E_RNA) where: Base-Base interactions energy: -584.370 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.265 local terms energy: -240.105315 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -74.621 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -730.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.799043 (E_RNA) where: Base-Base interactions energy: -483.347 where: short stacking energy: -219.765 Base-Backbone interact. energy: -0.623 local terms energy: -246.829075 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -62.825 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -777.499201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.499201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.499201 (E_RNA) where: Base-Base interactions energy: -545.578 where: short stacking energy: -215.640 Base-Backbone interact. energy: 3.846 local terms energy: -235.767827 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -65.315 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -696.684527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.684527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.684527 (E_RNA) where: Base-Base interactions energy: -466.508 where: short stacking energy: -204.076 Base-Backbone interact. energy: 1.879 local terms energy: -232.055492 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -640.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.800540 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -174.542 Base-Backbone interact. energy: -1.997 local terms energy: -214.940951 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -51.332 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -506.416095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.416095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.416095 (E_RNA) where: Base-Base interactions energy: -321.267 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.325 local terms energy: -184.824036 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -403.154220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.154220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.154220 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -110.212 Base-Backbone interact. energy: -2.601 local terms energy: -155.740290 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -215.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.222944 (E_RNA) where: Base-Base interactions energy: -69.866 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.856 local terms energy: -144.501031 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: 5.644 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -912.626019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.626019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.626019 (E_RNA) where: Base-Base interactions energy: -649.496 where: short stacking energy: -268.074 Base-Backbone interact. energy: -1.969 local terms energy: -261.161704 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -77.036 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -851.274608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.274608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.274608 (E_RNA) where: Base-Base interactions energy: -586.323 where: short stacking energy: -252.828 Base-Backbone interact. energy: -1.001 local terms energy: -263.949932 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -79.121 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -818.514397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.514397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.514397 (E_RNA) where: Base-Base interactions energy: -562.067 where: short stacking energy: -228.150 Base-Backbone interact. energy: -1.387 local terms energy: -255.060463 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -74.573 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -752.620033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.620033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.620033 (E_RNA) where: Base-Base interactions energy: -511.787 where: short stacking energy: -224.059 Base-Backbone interact. energy: -0.292 local terms energy: -240.540910 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -772.100540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.100540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.100540 (E_RNA) where: Base-Base interactions energy: -531.656 where: short stacking energy: -215.734 Base-Backbone interact. energy: 0.257 local terms energy: -240.702148 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -71.006 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -696.153682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.153682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.153682 (E_RNA) where: Base-Base interactions energy: -479.670 where: short stacking energy: -205.321 Base-Backbone interact. energy: 0.567 local terms energy: -217.050950 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -60.310 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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -709.464287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.464287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.464287 (E_RNA) where: Base-Base interactions energy: -483.177 where: short stacking energy: -210.505 Base-Backbone interact. energy: -0.701 local terms energy: -225.585845 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -518.152303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.152303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152303 (E_RNA) where: Base-Base interactions energy: -320.336 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.159 local terms energy: -197.657245 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -399.671463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.671463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.671463 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.544 local terms energy: -150.430415 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -199.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.362653 (E_RNA) where: Base-Base interactions energy: -57.385 where: short stacking energy: -48.154 Base-Backbone interact. energy: 2.489 local terms energy: -144.466911 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: 7.292 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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -915.091145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.091145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.091145 (E_RNA) where: Base-Base interactions energy: -641.904 where: short stacking energy: -265.470 Base-Backbone interact. energy: -0.629 local terms energy: -272.557479 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -79.535 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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -851.824556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.824556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.824556 (E_RNA) where: Base-Base interactions energy: -584.503 where: short stacking energy: -233.448 Base-Backbone interact. energy: -1.015 local terms energy: -266.306769 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -77.019 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -833.438871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.438871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.438871 (E_RNA) where: Base-Base interactions energy: -567.975 where: short stacking energy: -230.401 Base-Backbone interact. energy: -1.709 local terms energy: -263.754115 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -771.096341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.096341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.096341 (E_RNA) where: Base-Base interactions energy: -522.507 where: short stacking energy: -213.722 Base-Backbone interact. energy: 0.573 local terms energy: -249.161777 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -719.430282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.430282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.430282 (E_RNA) where: Base-Base interactions energy: -463.308 where: short stacking energy: -209.575 Base-Backbone interact. energy: -2.557 local terms energy: -253.565508 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -747.670703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.670703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.670703 (E_RNA) where: Base-Base interactions energy: -517.442 where: short stacking energy: -231.516 Base-Backbone interact. energy: -0.505 local terms energy: -229.723279 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -67.313 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -620.149522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.149522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.149522 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.577 local terms energy: -204.878197 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -39.517 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -543.494073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.494073 (E_RNA) where: Base-Base interactions energy: -340.660 where: short stacking energy: -137.149 Base-Backbone interact. energy: -0.109 local terms energy: -202.725208 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -34.206 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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -405.950189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.950189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.950189 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -105.475 Base-Backbone interact. energy: 1.605 local terms energy: -176.461839 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -199.169410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.169410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.169410 (E_RNA) where: Base-Base interactions energy: -60.396 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.562 local terms energy: -138.210679 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: 5.900 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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -921.916256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.916256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.916256 (E_RNA) where: Base-Base interactions energy: -642.881 where: short stacking energy: -260.511 Base-Backbone interact. energy: -0.862 local terms energy: -278.173366 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -837.133591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.133591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.133591 (E_RNA) where: Base-Base interactions energy: -575.585 where: short stacking energy: -213.891 Base-Backbone interact. energy: -0.751 local terms energy: -260.797472 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -70.795 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -826.141003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.141003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.141003 (E_RNA) where: Base-Base interactions energy: -575.367 where: short stacking energy: -251.036 Base-Backbone interact. energy: 0.748 local terms energy: -251.522166 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -78.707 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: 48 Temperature: 1.050000 Total energy: -743.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.657255 (E_RNA) where: Base-Base interactions energy: -493.849 where: short stacking energy: -222.027 Base-Backbone interact. energy: -0.150 local terms energy: -249.658796 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -60.727 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -775.663695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.663695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.663695 (E_RNA) where: Base-Base interactions energy: -528.046 where: short stacking energy: -226.997 Base-Backbone interact. energy: 1.461 local terms energy: -249.078457 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -73.145 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -730.459399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.459399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459399 (E_RNA) where: Base-Base interactions energy: -493.209 where: short stacking energy: -203.842 Base-Backbone interact. energy: -0.584 local terms energy: -236.667160 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -650.050761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.050761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.050761 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -190.990 Base-Backbone interact. energy: -1.278 local terms energy: -225.398248 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -572.049376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049376 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -149.648 Base-Backbone interact. energy: 0.121 local terms energy: -215.483686 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -46.875 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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -425.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.250502 (E_RNA) where: Base-Base interactions energy: -250.407 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.906 local terms energy: -173.937579 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -28.498 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -217.829810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.829810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.829810 (E_RNA) where: Base-Base interactions energy: -76.882 where: short stacking energy: -64.940 Base-Backbone interact. energy: 2.063 local terms energy: -143.011053 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: 8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -909.962514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.962514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.962514 (E_RNA) where: Base-Base interactions energy: -630.474 where: short stacking energy: -264.448 Base-Backbone interact. energy: -0.662 local terms energy: -278.826517 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -84.856 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -832.249867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.249867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.249867 (E_RNA) where: Base-Base interactions energy: -572.676 where: short stacking energy: -235.459 Base-Backbone interact. energy: -1.016 local terms energy: -258.558126 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -821.970383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.970383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.970383 (E_RNA) where: Base-Base interactions energy: -571.797 where: short stacking energy: -236.949 Base-Backbone interact. energy: 3.122 local terms energy: -253.294731 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -76.916 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -755.508132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.508132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.508132 (E_RNA) where: Base-Base interactions energy: -501.025 where: short stacking energy: -218.770 Base-Backbone interact. energy: 0.095 local terms energy: -254.577453 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -65.863 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -767.320045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.320045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.320045 (E_RNA) where: Base-Base interactions energy: -516.620 where: short stacking energy: -233.189 Base-Backbone interact. energy: -0.918 local terms energy: -249.781992 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -74.891 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: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -690.562850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.562850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.562850 (E_RNA) where: Base-Base interactions energy: -459.140 where: short stacking energy: -209.622 Base-Backbone interact. energy: -0.279 local terms energy: -231.144115 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -682.125733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.125733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.125733 (E_RNA) where: Base-Base interactions energy: -453.329 where: short stacking energy: -190.577 Base-Backbone interact. energy: -0.494 local terms energy: -228.302740 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -56.193 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -560.990518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.990518 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -157.370 Base-Backbone interact. energy: 2.565 local terms energy: -192.721098 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.199 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: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -400.352565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.352565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.352565 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -103.500 Base-Backbone interact. energy: -2.110 local terms energy: -158.987916 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -209.977868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.977868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.977868 (E_RNA) where: Base-Base interactions energy: -67.084 where: short stacking energy: -58.484 Base-Backbone interact. energy: -0.624 local terms energy: -142.269359 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: 4.441 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -911.551783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.551783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.551783 (E_RNA) where: Base-Base interactions energy: -645.501 where: short stacking energy: -265.506 Base-Backbone interact. energy: -0.570 local terms energy: -265.481305 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -839.492808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.492808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.492808 (E_RNA) where: Base-Base interactions energy: -562.637 where: short stacking energy: -237.751 Base-Backbone interact. energy: 0.089 local terms energy: -276.944443 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -78.713 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -827.000740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.000740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.000740 (E_RNA) where: Base-Base interactions energy: -564.222 where: short stacking energy: -233.201 Base-Backbone interact. energy: 0.315 local terms energy: -263.094586 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -793.958108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.958108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.958108 (E_RNA) where: Base-Base interactions energy: -539.150 where: short stacking energy: -214.887 Base-Backbone interact. energy: -0.410 local terms energy: -254.398585 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -759.693446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.693446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.693446 (E_RNA) where: Base-Base interactions energy: -510.998 where: short stacking energy: -231.908 Base-Backbone interact. energy: -1.157 local terms energy: -247.538462 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -69.605 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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -701.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.832751 (E_RNA) where: Base-Base interactions energy: -470.277 where: short stacking energy: -206.709 Base-Backbone interact. energy: -0.266 local terms energy: -231.290444 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -61.539 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -674.785353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.785353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.785353 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -191.720 Base-Backbone interact. energy: -1.277 local terms energy: -246.371196 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -568.937497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937497 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.454 local terms energy: -189.886203 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -397.527341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.527341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.527341 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -122.502 Base-Backbone interact. energy: -0.557 local terms energy: -156.504738 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -14.247 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -215.352012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.352012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.352012 (E_RNA) where: Base-Base interactions energy: -65.107 where: short stacking energy: -63.796 Base-Backbone interact. energy: -0.784 local terms energy: -149.460918 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: 3.978 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -917.711928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.711928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.711928 (E_RNA) where: Base-Base interactions energy: -641.495 where: short stacking energy: -260.297 Base-Backbone interact. energy: -1.226 local terms energy: -274.991177 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -80.287 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -853.464290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.464290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.464290 (E_RNA) where: Base-Base interactions energy: -582.809 where: short stacking energy: -243.728 Base-Backbone interact. energy: -0.908 local terms energy: -269.747283 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -82.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -819.345320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.345320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.345320 (E_RNA) where: Base-Base interactions energy: -579.944 where: short stacking energy: -224.020 Base-Backbone interact. energy: -0.795 local terms energy: -238.606152 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -63.859 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -799.761403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.761403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.761403 (E_RNA) where: Base-Base interactions energy: -549.474 where: short stacking energy: -225.715 Base-Backbone interact. energy: -1.464 local terms energy: -248.823833 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -797.744754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.744754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.744754 (E_RNA) where: Base-Base interactions energy: -532.903 where: short stacking energy: -243.475 Base-Backbone interact. energy: 0.018 local terms energy: -264.860204 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -83.310 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: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -704.539861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.539861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.539861 (E_RNA) where: Base-Base interactions energy: -468.988 where: short stacking energy: -218.741 Base-Backbone interact. energy: -0.242 local terms energy: -235.310445 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -649.562836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.562836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.562836 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -185.412 Base-Backbone interact. energy: -1.209 local terms energy: -209.143338 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -645.172476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.172476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.172476 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -198.220 Base-Backbone interact. energy: -0.239 local terms energy: -214.332901 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -52.262 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -401.767836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.767836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.767836 (E_RNA) where: Base-Base interactions energy: -266.450 where: short stacking energy: -121.295 Base-Backbone interact. energy: 4.918 local terms energy: -140.235709 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -16.535 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -252.059039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.059039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.059039 (E_RNA) where: Base-Base interactions energy: -80.695 where: short stacking energy: -71.412 Base-Backbone interact. energy: -0.683 local terms energy: -170.680667 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -4.075 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -908.124240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.124240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.124240 (E_RNA) where: Base-Base interactions energy: -640.910 where: short stacking energy: -267.167 Base-Backbone interact. energy: 0.798 local terms energy: -268.012048 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -82.230 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -859.005821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.005821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.005821 (E_RNA) where: Base-Base interactions energy: -596.136 where: short stacking energy: -257.642 Base-Backbone interact. energy: -0.690 local terms energy: -262.179349 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -841.002328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.002328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.002328 (E_RNA) where: Base-Base interactions energy: -570.455 where: short stacking energy: -243.245 Base-Backbone interact. energy: 0.076 local terms energy: -270.623999 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -758.044773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.044773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.044773 (E_RNA) where: Base-Base interactions energy: -520.378 where: short stacking energy: -230.514 Base-Backbone interact. energy: -0.572 local terms energy: -237.095029 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -68.697 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -815.012238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.012238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.012238 (E_RNA) where: Base-Base interactions energy: -539.686 where: short stacking energy: -238.932 Base-Backbone interact. energy: -0.456 local terms energy: -274.869978 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -60.539 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -79.608 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -706.708330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.708330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.708330 (E_RNA) where: Base-Base interactions energy: -472.775 where: short stacking energy: -206.431 Base-Backbone interact. energy: 1.104 local terms energy: -235.037515 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -59.612 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -655.658786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.658786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.658786 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -205.151 Base-Backbone interact. energy: 2.159 local terms energy: -231.574996 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -68.823 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -621.942837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.942837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.942837 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -184.604 Base-Backbone interact. energy: -0.201 local terms energy: -191.374790 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -53.095 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -419.942286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.942286 (E_RNA) where: Base-Base interactions energy: -261.819 where: short stacking energy: -128.069 Base-Backbone interact. energy: -1.064 local terms energy: -157.059631 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -15.400 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -237.310327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.310327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.310327 (E_RNA) where: Base-Base interactions energy: -74.336 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.626 local terms energy: -162.348985 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -27.842 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -912.803391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.803391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.803391 (E_RNA) where: Base-Base interactions energy: -637.963 where: short stacking energy: -259.058 Base-Backbone interact. energy: -0.013 local terms energy: -274.826493 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -853.334244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.334244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.334244 (E_RNA) where: Base-Base interactions energy: -583.036 where: short stacking energy: -252.862 Base-Backbone interact. energy: -0.917 local terms energy: -269.381465 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -81.931 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -849.937718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.937718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.937718 (E_RNA) where: Base-Base interactions energy: -604.428 where: short stacking energy: -230.670 Base-Backbone interact. energy: 0.699 local terms energy: -246.209344 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -802.162506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.162506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.162506 (E_RNA) where: Base-Base interactions energy: -544.682 where: short stacking energy: -246.307 Base-Backbone interact. energy: -0.025 local terms energy: -257.455367 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -82.681 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -718.186592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.186592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.186592 (E_RNA) where: Base-Base interactions energy: -481.093 where: short stacking energy: -208.930 Base-Backbone interact. energy: -0.605 local terms energy: -236.488513 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -702.044608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.044608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.044608 (E_RNA) where: Base-Base interactions energy: -458.808 where: short stacking energy: -207.781 Base-Backbone interact. energy: -0.943 local terms energy: -242.293643 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -72.056 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: 53 Temperature: 1.200000 Total energy: -665.180975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.180975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.180975 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -203.941 Base-Backbone interact. energy: -1.922 local terms energy: -221.173759 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -64.651 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -598.964474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.964474 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.879 local terms energy: -210.003314 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -47.350 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -398.736114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.736114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.736114 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -120.785 Base-Backbone interact. energy: 0.489 local terms energy: -158.298562 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -17.823 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -229.995038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.995038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.995038 (E_RNA) where: Base-Base interactions energy: -97.329 where: short stacking energy: -53.602 Base-Backbone interact. energy: -0.248 local terms energy: -132.418135 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -31.403 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: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -904.207161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.207161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.207161 (E_RNA) where: Base-Base interactions energy: -632.409 where: short stacking energy: -262.626 Base-Backbone interact. energy: -0.368 local terms energy: -271.430320 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -81.365 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -849.236567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.236567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.236567 (E_RNA) where: Base-Base interactions energy: -580.210 where: short stacking energy: -246.261 Base-Backbone interact. energy: -1.409 local terms energy: -267.617248 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -75.898 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -839.077352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.077352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.077352 (E_RNA) where: Base-Base interactions energy: -574.319 where: short stacking energy: -222.891 Base-Backbone interact. energy: -0.788 local terms energy: -263.969418 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -70.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -800.639354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.639354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.639354 (E_RNA) where: Base-Base interactions energy: -539.745 where: short stacking energy: -233.864 Base-Backbone interact. energy: -1.312 local terms energy: -259.581617 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -77.030 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -716.043158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.043158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.043158 (E_RNA) where: Base-Base interactions energy: -493.099 where: short stacking energy: -211.850 Base-Backbone interact. energy: -1.642 local terms energy: -221.301957 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -62.137 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -710.911479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.911479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.911479 (E_RNA) where: Base-Base interactions energy: -483.924 where: short stacking energy: -221.662 Base-Backbone interact. energy: 0.707 local terms energy: -227.694642 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -72.188 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -679.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.435087 (E_RNA) where: Base-Base interactions energy: -475.302 where: short stacking energy: -179.471 Base-Backbone interact. energy: -1.887 local terms energy: -202.246704 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -561.578429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.578429 (E_RNA) where: Base-Base interactions energy: -353.275 where: short stacking energy: -158.466 Base-Backbone interact. energy: -2.142 local terms energy: -206.161427 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -39.155 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -435.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.563852 (E_RNA) where: Base-Base interactions energy: -256.625 where: short stacking energy: -123.659 Base-Backbone interact. energy: -1.399 local terms energy: -177.539781 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -20.304 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: 54 Temperature: 1.350000 Total energy: -220.845542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.845542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.845542 (E_RNA) where: Base-Base interactions energy: -70.914 where: short stacking energy: -63.044 Base-Backbone interact. energy: 0.373 local terms energy: -150.304433 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -7.033 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -907.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.644208 (E_RNA) where: Base-Base interactions energy: -625.347 where: short stacking energy: -260.947 Base-Backbone interact. energy: -0.948 local terms energy: -281.348543 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -76.132 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -881.572088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.572088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.572088 (E_RNA) where: Base-Base interactions energy: -616.295 where: short stacking energy: -240.662 Base-Backbone interact. energy: -0.306 local terms energy: -264.971013 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -79.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -834.409026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.409026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.409026 (E_RNA) where: Base-Base interactions energy: -565.136 where: short stacking energy: -238.710 Base-Backbone interact. energy: -1.089 local terms energy: -268.183599 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -77.373 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -797.376401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.376401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.376401 (E_RNA) where: Base-Base interactions energy: -529.717 where: short stacking energy: -244.758 Base-Backbone interact. energy: -0.393 local terms energy: -267.266659 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -74.968 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -777.684847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.684847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.684847 (E_RNA) where: Base-Base interactions energy: -533.140 where: short stacking energy: -227.058 Base-Backbone interact. energy: -0.447 local terms energy: -244.098190 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -66.120 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -696.675024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.675024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.675024 (E_RNA) where: Base-Base interactions energy: -477.630 where: short stacking energy: -216.355 Base-Backbone interact. energy: 0.698 local terms energy: -219.743552 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -65.177 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -671.541477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.541477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.541477 (E_RNA) where: Base-Base interactions energy: -456.814 where: short stacking energy: -191.446 Base-Backbone interact. energy: -1.382 local terms energy: -213.345116 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -53.078 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -523.142203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.142203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142203 (E_RNA) where: Base-Base interactions energy: -331.548 where: short stacking energy: -161.495 Base-Backbone interact. energy: -2.313 local terms energy: -189.281052 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -44.630 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -399.140495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.140495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.140495 (E_RNA) where: Base-Base interactions energy: -225.299 where: short stacking energy: -112.090 Base-Backbone interact. energy: -1.653 local terms energy: -172.188578 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -218.272815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.272815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.272815 (E_RNA) where: Base-Base interactions energy: -68.221 where: short stacking energy: -56.224 Base-Backbone interact. energy: 1.600 local terms energy: -151.652208 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -920.703716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.703716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.703716 (E_RNA) where: Base-Base interactions energy: -640.708 where: short stacking energy: -263.887 Base-Backbone interact. energy: -1.494 local terms energy: -278.501440 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -83.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -879.419305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.419305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.419305 (E_RNA) where: Base-Base interactions energy: -623.961 where: short stacking energy: -244.343 Base-Backbone interact. energy: 1.108 local terms energy: -256.565779 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -73.228 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -809.484144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.484144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.484144 (E_RNA) where: Base-Base interactions energy: -552.173 where: short stacking energy: -243.325 Base-Backbone interact. energy: -0.498 local terms energy: -256.813619 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -76.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -859.063568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.063568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.063568 (E_RNA) where: Base-Base interactions energy: -583.692 where: short stacking energy: -254.247 Base-Backbone interact. energy: 0.595 local terms energy: -275.966109 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -79.878 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -741.960815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.960815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.960815 (E_RNA) where: Base-Base interactions energy: -488.935 where: short stacking energy: -194.340 Base-Backbone interact. energy: -0.489 local terms energy: -252.537252 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -63.971 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -722.927471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.927471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.927471 (E_RNA) where: Base-Base interactions energy: -474.326 where: short stacking energy: -213.636 Base-Backbone interact. energy: -0.889 local terms energy: -247.712008 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -67.772 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -716.774233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.774233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.774233 (E_RNA) where: Base-Base interactions energy: -490.549 where: short stacking energy: -210.132 Base-Backbone interact. energy: -0.373 local terms energy: -225.851614 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -55.823 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: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -525.155953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.155953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.155953 (E_RNA) where: Base-Base interactions energy: -323.396 where: short stacking energy: -151.294 Base-Backbone interact. energy: -1.495 local terms energy: -200.265241 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -42.264 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -407.437491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.437491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.437491 (E_RNA) where: Base-Base interactions energy: -240.232 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.069 local terms energy: -167.136399 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -24.174 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -220.151593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.151593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.151593 (E_RNA) where: Base-Base interactions energy: -89.453 where: short stacking energy: -70.274 Base-Backbone interact. energy: -0.005 local terms energy: -130.693799 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -2.834 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: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -939.298883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.298883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.298883 (E_RNA) where: Base-Base interactions energy: -661.897 where: short stacking energy: -266.541 Base-Backbone interact. energy: -1.279 local terms energy: -276.122214 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -833.896926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.896926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.896926 (E_RNA) where: Base-Base interactions energy: -576.859 where: short stacking energy: -238.611 Base-Backbone interact. energy: -1.342 local terms energy: -255.695640 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -73.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -869.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.658085 (E_RNA) where: Base-Base interactions energy: -614.104 where: short stacking energy: -237.022 Base-Backbone interact. energy: -0.063 local terms energy: -255.491298 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -801.354925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.354925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.354925 (E_RNA) where: Base-Base interactions energy: -560.059 where: short stacking energy: -221.382 Base-Backbone interact. energy: -0.703 local terms energy: -240.592958 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -67.717 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -729.089445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.089445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.089445 (E_RNA) where: Base-Base interactions energy: -479.632 where: short stacking energy: -190.097 Base-Backbone interact. energy: -0.945 local terms energy: -248.512724 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -58.343 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -759.770822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.770822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.770822 (E_RNA) where: Base-Base interactions energy: -505.776 where: short stacking energy: -212.458 Base-Backbone interact. energy: -0.357 local terms energy: -253.637533 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -66.091 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -693.281719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.281719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.281719 (E_RNA) where: Base-Base interactions energy: -464.648 where: short stacking energy: -196.029 Base-Backbone interact. energy: -0.174 local terms energy: -228.460164 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -70.150 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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -530.949706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.949706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.949706 (E_RNA) where: Base-Base interactions energy: -342.194 where: short stacking energy: -149.143 Base-Backbone interact. energy: -1.917 local terms energy: -186.838986 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -37.055 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -408.184842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.184842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.184842 (E_RNA) where: Base-Base interactions energy: -241.217 where: short stacking energy: -129.846 Base-Backbone interact. energy: -1.062 local terms energy: -165.905758 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -207.850802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.850802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.850802 (E_RNA) where: Base-Base interactions energy: -78.804 where: short stacking energy: -60.650 Base-Backbone interact. energy: 0.158 local terms energy: -129.204749 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: 3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -930.447014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.447014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.447014 (E_RNA) where: Base-Base interactions energy: -645.090 where: short stacking energy: -265.343 Base-Backbone interact. energy: -0.875 local terms energy: -284.482101 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -80.795 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -840.961859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.961859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.961859 (E_RNA) where: Base-Base interactions energy: -579.996 where: short stacking energy: -249.119 Base-Backbone interact. energy: -1.401 local terms energy: -259.564995 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -811.182425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.182425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.182425 (E_RNA) where: Base-Base interactions energy: -558.828 where: short stacking energy: -254.127 Base-Backbone interact. energy: -1.195 local terms energy: -251.159994 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -79.435 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -828.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.183091 (E_RNA) where: Base-Base interactions energy: -564.417 where: short stacking energy: -223.855 Base-Backbone interact. energy: -2.125 local terms energy: -261.641151 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -77.098 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -759.907252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.907252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.907252 (E_RNA) where: Base-Base interactions energy: -511.045 where: short stacking energy: -228.638 Base-Backbone interact. energy: -0.350 local terms energy: -248.511962 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -63.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -728.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.174018 (E_RNA) where: Base-Base interactions energy: -491.048 where: short stacking energy: -203.965 Base-Backbone interact. energy: -0.139 local terms energy: -236.986779 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -63.436 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -757.227067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.227067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.227067 (E_RNA) where: Base-Base interactions energy: -516.008 where: short stacking energy: -223.348 Base-Backbone interact. energy: -0.172 local terms energy: -241.047263 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -551.373748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373748 (E_RNA) where: Base-Base interactions energy: -353.413 where: short stacking energy: -155.760 Base-Backbone interact. energy: -1.135 local terms energy: -196.825147 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -420.403748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.403748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.403748 (E_RNA) where: Base-Base interactions energy: -247.252 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.775 local terms energy: -172.376863 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -224.972714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.972714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.972714 (E_RNA) where: Base-Base interactions energy: -87.479 where: short stacking energy: -72.651 Base-Backbone interact. energy: -2.458 local terms energy: -135.035266 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: 4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -927.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.547091 (E_RNA) where: Base-Base interactions energy: -649.053 where: short stacking energy: -253.839 Base-Backbone interact. energy: -2.093 local terms energy: -276.401010 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -81.281 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -846.193179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.193179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.193179 (E_RNA) where: Base-Base interactions energy: -566.793 where: short stacking energy: -240.452 Base-Backbone interact. energy: -1.482 local terms energy: -277.918128 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -77.815 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -818.577747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.577747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.577747 (E_RNA) where: Base-Base interactions energy: -558.320 where: short stacking energy: -235.782 Base-Backbone interact. energy: -0.072 local terms energy: -260.185498 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -818.382172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.382172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.382172 (E_RNA) where: Base-Base interactions energy: -579.254 where: short stacking energy: -224.672 Base-Backbone interact. energy: -0.228 local terms energy: -238.899916 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -74.907 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -746.664537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.664537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.664537 (E_RNA) where: Base-Base interactions energy: -516.153 where: short stacking energy: -207.650 Base-Backbone interact. energy: 0.429 local terms energy: -230.940441 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -59.333 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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -767.078023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.078023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.078023 (E_RNA) where: Base-Base interactions energy: -527.338 where: short stacking energy: -215.437 Base-Backbone interact. energy: -0.034 local terms energy: -239.705187 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -64.293 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -689.300607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.300607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.300607 (E_RNA) where: Base-Base interactions energy: -465.675 where: short stacking energy: -188.507 Base-Backbone interact. energy: -0.718 local terms energy: -222.907450 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -510.251406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.251406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.251406 (E_RNA) where: Base-Base interactions energy: -299.906 where: short stacking energy: -149.053 Base-Backbone interact. energy: 0.236 local terms energy: -210.581403 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -43.244 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -400.186397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.186397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.186397 (E_RNA) where: Base-Base interactions energy: -226.166 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.145 local terms energy: -173.875639 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -217.105232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.105232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.105232 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -58.038 Base-Backbone interact. energy: 3.844 local terms energy: -148.692090 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: 2.576 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -910.616527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.616527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.616527 (E_RNA) where: Base-Base interactions energy: -635.404 where: short stacking energy: -256.579 Base-Backbone interact. energy: -0.668 local terms energy: -274.544871 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -81.795 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -846.050847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.050847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.050847 (E_RNA) where: Base-Base interactions energy: -576.287 where: short stacking energy: -237.851 Base-Backbone interact. energy: -0.537 local terms energy: -269.226937 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -43.327 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -822.979043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.979043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.979043 (E_RNA) where: Base-Base interactions energy: -566.839 where: short stacking energy: -238.305 Base-Backbone interact. energy: -0.804 local terms energy: -255.335436 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -68.902 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -821.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.777098 (E_RNA) where: Base-Base interactions energy: -554.404 where: short stacking energy: -229.309 Base-Backbone interact. energy: -1.063 local terms energy: -266.310168 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -78.957 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -777.353027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.353027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.353027 (E_RNA) where: Base-Base interactions energy: -555.444 where: short stacking energy: -227.882 Base-Backbone interact. energy: 2.059 local terms energy: -223.967639 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -61.881 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -757.050205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.050205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.050205 (E_RNA) where: Base-Base interactions energy: -524.594 where: short stacking energy: -210.318 Base-Backbone interact. energy: -0.196 local terms energy: -232.260037 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -709.498450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.498450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.498450 (E_RNA) where: Base-Base interactions energy: -480.459 where: short stacking energy: -199.965 Base-Backbone interact. energy: -0.424 local terms energy: -228.616051 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -59.424 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -486.067595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.067595 (E_RNA) where: Base-Base interactions energy: -303.829 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.723 local terms energy: -181.515362 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -26.855 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: 60 Temperature: 1.300000 Total energy: -401.010097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.010097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.010097 (E_RNA) where: Base-Base interactions energy: -223.944 where: short stacking energy: -112.714 Base-Backbone interact. energy: 0.191 local terms energy: -177.257396 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -27.519 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: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -240.448237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.448237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.448237 (E_RNA) where: Base-Base interactions energy: -93.833 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.006 local terms energy: -146.609366 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -913.345886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.345886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.345886 (E_RNA) where: Base-Base interactions energy: -643.561 where: short stacking energy: -249.385 Base-Backbone interact. energy: 0.047 local terms energy: -269.832256 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -81.705 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -849.853637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.853637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.853637 (E_RNA) where: Base-Base interactions energy: -584.806 where: short stacking energy: -250.924 Base-Backbone interact. energy: -1.155 local terms energy: -263.893187 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -74.567 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -835.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.207007 (E_RNA) where: Base-Base interactions energy: -585.311 where: short stacking energy: -251.270 Base-Backbone interact. energy: -1.062 local terms energy: -248.834634 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -74.631 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -830.256567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.256567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.256567 (E_RNA) where: Base-Base interactions energy: -572.242 where: short stacking energy: -232.950 Base-Backbone interact. energy: 0.155 local terms energy: -258.169922 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -79.141 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -806.663794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.663794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.663794 (E_RNA) where: Base-Base interactions energy: -552.931 where: short stacking energy: -228.303 Base-Backbone interact. energy: -1.210 local terms energy: -252.522731 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -74.520 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -747.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.456376 (E_RNA) where: Base-Base interactions energy: -505.392 where: short stacking energy: -215.623 Base-Backbone interact. energy: -0.194 local terms energy: -241.869966 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -706.446945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.446945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.446945 (E_RNA) where: Base-Base interactions energy: -467.083 where: short stacking energy: -197.985 Base-Backbone interact. energy: -0.985 local terms energy: -238.379002 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -59.865 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -482.389004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.389004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389004 (E_RNA) where: Base-Base interactions energy: -277.714 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.630 local terms energy: -204.045274 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -31.673 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -437.253426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.253426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.253426 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.381 local terms energy: -175.288749 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -204.714005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.714005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.714005 (E_RNA) where: Base-Base interactions energy: -71.087 where: short stacking energy: -58.854 Base-Backbone interact. energy: 1.585 local terms energy: -135.212597 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -912.073576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.073576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.073576 (E_RNA) where: Base-Base interactions energy: -627.464 where: short stacking energy: -250.360 Base-Backbone interact. energy: -1.923 local terms energy: -282.686273 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -82.993 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -830.327460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.327460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.327460 (E_RNA) where: Base-Base interactions energy: -568.510 where: short stacking energy: -242.808 Base-Backbone interact. energy: -0.325 local terms energy: -261.492003 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -77.790 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -854.812360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.812360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.812360 (E_RNA) where: Base-Base interactions energy: -581.588 where: short stacking energy: -248.535 Base-Backbone interact. energy: -1.240 local terms energy: -271.983934 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -83.474 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: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -816.739220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.739220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.739220 (E_RNA) where: Base-Base interactions energy: -565.612 where: short stacking energy: -216.439 Base-Backbone interact. energy: -0.804 local terms energy: -250.323796 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -68.453 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -796.677588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.677588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.677588 (E_RNA) where: Base-Base interactions energy: -552.482 where: short stacking energy: -229.887 Base-Backbone interact. energy: 0.766 local terms energy: -244.961006 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -745.313069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.313069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.313069 (E_RNA) where: Base-Base interactions energy: -501.581 where: short stacking energy: -209.019 Base-Backbone interact. energy: -0.078 local terms energy: -243.654041 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -74.577 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: 62 Temperature: 1.200000 Total energy: -631.641551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.641551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.641551 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.288 local terms energy: -212.969998 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -56.769 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -508.905217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905217 (E_RNA) where: Base-Base interactions energy: -321.702 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.496 local terms energy: -186.707385 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -407.202495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.202495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.202495 (E_RNA) where: Base-Base interactions energy: -250.646 where: short stacking energy: -116.904 Base-Backbone interact. energy: 1.195 local terms energy: -157.751657 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -16.773 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: 62 Temperature: 1.350000 Total energy: -206.907287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.907287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.907287 (E_RNA) where: Base-Base interactions energy: -61.188 where: short stacking energy: -55.640 Base-Backbone interact. energy: 1.801 local terms energy: -147.520445 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: 1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -901.965088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.965088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.965088 (E_RNA) where: Base-Base interactions energy: -630.064 where: short stacking energy: -260.216 Base-Backbone interact. energy: -0.504 local terms energy: -271.397153 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -77.415 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -838.489914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.489914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.489914 (E_RNA) where: Base-Base interactions energy: -567.736 where: short stacking energy: -242.069 Base-Backbone interact. energy: -1.240 local terms energy: -269.513524 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -76.970 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -849.286816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.286816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.286816 (E_RNA) where: Base-Base interactions energy: -579.519 where: short stacking energy: -247.440 Base-Backbone interact. energy: -1.037 local terms energy: -268.730924 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -82.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -822.248627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.248627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.248627 (E_RNA) where: Base-Base interactions energy: -579.415 where: short stacking energy: -224.471 Base-Backbone interact. energy: -1.816 local terms energy: -241.018350 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -72.597 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -793.944889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.944889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.944889 (E_RNA) where: Base-Base interactions energy: -546.948 where: short stacking energy: -221.558 Base-Backbone interact. energy: -1.142 local terms energy: -245.855267 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -65.852 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -740.887563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.887563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.887563 (E_RNA) where: Base-Base interactions energy: -483.331 where: short stacking energy: -218.099 Base-Backbone interact. energy: -0.457 local terms energy: -257.099621 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -72.030 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -636.203560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.203560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.203560 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -183.595 Base-Backbone interact. energy: -0.491 local terms energy: -206.737992 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -54.836 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -506.225755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.225755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.225755 (E_RNA) where: Base-Base interactions energy: -322.182 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.497 local terms energy: -183.547207 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -27.882 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -409.037746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.037746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.037746 (E_RNA) where: Base-Base interactions energy: -218.792 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.740 local terms energy: -189.505614 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -207.719285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.719285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.719285 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -61.254 Base-Backbone interact. energy: -0.838 local terms energy: -141.502553 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -18.827 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -900.571403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.571403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.571403 (E_RNA) where: Base-Base interactions energy: -622.465 where: short stacking energy: -269.886 Base-Backbone interact. energy: -1.864 local terms energy: -276.242303 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -78.526 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -834.040266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.040266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.040266 (E_RNA) where: Base-Base interactions energy: -565.701 where: short stacking energy: -242.901 Base-Backbone interact. energy: -1.253 local terms energy: -267.086299 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -78.851 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -827.756608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.756608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.756608 (E_RNA) where: Base-Base interactions energy: -573.642 where: short stacking energy: -235.548 Base-Backbone interact. energy: 1.907 local terms energy: -256.021523 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -73.737 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -897.501757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.501757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.501757 (E_RNA) where: Base-Base interactions energy: -615.813 where: short stacking energy: -262.021 Base-Backbone interact. energy: 1.141 local terms energy: -282.830251 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -798.991217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.991217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.991217 (E_RNA) where: Base-Base interactions energy: -545.352 where: short stacking energy: -217.757 Base-Backbone interact. energy: -1.387 local terms energy: -252.252875 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -74.380 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: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -755.733475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.733475 (E_RNA) where: Base-Base interactions energy: -503.514 where: short stacking energy: -206.590 Base-Backbone interact. energy: 0.546 local terms energy: -252.765350 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -71.438 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -687.675552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.675552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.675552 (E_RNA) where: Base-Base interactions energy: -476.869 where: short stacking energy: -200.346 Base-Backbone interact. energy: -0.247 local terms energy: -210.559938 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -63.579 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -500.385022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.385022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385022 (E_RNA) where: Base-Base interactions energy: -294.431 where: short stacking energy: -139.587 Base-Backbone interact. energy: -1.189 local terms energy: -204.764860 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -41.065 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -408.961338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.961338 (E_RNA) where: Base-Base interactions energy: -233.404 where: short stacking energy: -111.073 Base-Backbone interact. energy: 0.007 local terms energy: -175.564669 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -19.142 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -209.764193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.764193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.764193 (E_RNA) where: Base-Base interactions energy: -61.665 where: short stacking energy: -43.756 Base-Backbone interact. energy: 0.690 local terms energy: -148.789728 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: 13.491 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -904.781561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.781561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.781561 (E_RNA) where: Base-Base interactions energy: -625.311 where: short stacking energy: -250.783 Base-Backbone interact. energy: -1.466 local terms energy: -278.004430 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -73.211 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -848.960552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.960552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.960552 (E_RNA) where: Base-Base interactions energy: -577.963 where: short stacking energy: -247.862 Base-Backbone interact. energy: 2.040 local terms energy: -273.037707 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -824.846096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.846096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.846096 (E_RNA) where: Base-Base interactions energy: -581.631 where: short stacking energy: -232.030 Base-Backbone interact. energy: -1.410 local terms energy: -241.805459 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -68.761 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -893.266844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.266844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.266844 (E_RNA) where: Base-Base interactions energy: -632.837 where: short stacking energy: -263.854 Base-Backbone interact. energy: -0.035 local terms energy: -260.395528 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -81.781 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -792.762693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.762693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.762693 (E_RNA) where: Base-Base interactions energy: -549.693 where: short stacking energy: -223.280 Base-Backbone interact. energy: -1.801 local terms energy: -241.269281 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -72.771 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -744.351158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.351158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.351158 (E_RNA) where: Base-Base interactions energy: -503.296 where: short stacking energy: -218.116 Base-Backbone interact. energy: 2.026 local terms energy: -243.081560 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -72.311 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -638.683711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.683711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.683711 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -174.476 Base-Backbone interact. energy: 1.442 local terms energy: -217.684811 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -518.713737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.713737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713737 (E_RNA) where: Base-Base interactions energy: -331.911 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.818 local terms energy: -185.985571 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -38.955 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -397.305845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.305845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305845 (E_RNA) where: Base-Base interactions energy: -215.396 where: short stacking energy: -117.249 Base-Backbone interact. energy: -2.118 local terms energy: -179.792171 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -24.110 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -200.137998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.137998 (E_RNA) where: Base-Base interactions energy: -71.006 where: short stacking energy: -58.818 Base-Backbone interact. energy: -1.520 local terms energy: -127.611617 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: 10.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -870.162173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.162173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.162173 (E_RNA) where: Base-Base interactions energy: -593.282 where: short stacking energy: -245.117 Base-Backbone interact. energy: -0.646 local terms energy: -276.233568 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -79.629 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -877.363025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.363025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.363025 (E_RNA) where: Base-Base interactions energy: -616.155 where: short stacking energy: -245.372 Base-Backbone interact. energy: -1.325 local terms energy: -259.883703 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -78.698 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -879.428215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.428215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.428215 (E_RNA) where: Base-Base interactions energy: -630.002 where: short stacking energy: -265.739 Base-Backbone interact. energy: -0.090 local terms energy: -249.336278 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -77.666 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: 66 Temperature: 1.050000 Total energy: -818.903661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.903661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.903661 (E_RNA) where: Base-Base interactions energy: -556.773 where: short stacking energy: -235.332 Base-Backbone interact. energy: -1.286 local terms energy: -260.843870 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -68.401 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -799.867739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.867739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.867739 (E_RNA) where: Base-Base interactions energy: -544.402 where: short stacking energy: -236.238 Base-Backbone interact. energy: -0.290 local terms energy: -255.175388 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -80.449 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -747.513452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.513452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.513452 (E_RNA) where: Base-Base interactions energy: -495.728 where: short stacking energy: -217.503 Base-Backbone interact. energy: 0.888 local terms energy: -252.673074 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -621.410785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.410785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.410785 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -179.244 Base-Backbone interact. energy: -1.443 local terms energy: -209.652322 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -532.999007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.999007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999007 (E_RNA) where: Base-Base interactions energy: -325.727 where: short stacking energy: -147.011 Base-Backbone interact. energy: 3.081 local terms energy: -210.353165 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -41.565 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -400.729085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.729085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.729085 (E_RNA) where: Base-Base interactions energy: -227.426 where: short stacking energy: -108.591 Base-Backbone interact. energy: 0.795 local terms energy: -174.098323 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -17.386 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -210.429750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.429750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.429750 (E_RNA) where: Base-Base interactions energy: -65.508 where: short stacking energy: -59.431 Base-Backbone interact. energy: 2.309 local terms energy: -147.230340 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: 8.485 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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -867.757216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.757216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.757216 (E_RNA) where: Base-Base interactions energy: -595.036 where: short stacking energy: -257.126 Base-Backbone interact. energy: -0.659 local terms energy: -272.062323 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -79.685 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -895.122260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.122260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.122260 (E_RNA) where: Base-Base interactions energy: -610.029 where: short stacking energy: -255.478 Base-Backbone interact. energy: -0.240 local terms energy: -284.853868 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -82.937 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -867.472411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.472411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.472411 (E_RNA) where: Base-Base interactions energy: -605.879 where: short stacking energy: -242.914 Base-Backbone interact. energy: -0.776 local terms energy: -260.817498 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -75.033 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -814.938567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.938567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.938567 (E_RNA) where: Base-Base interactions energy: -563.861 where: short stacking energy: -232.461 Base-Backbone interact. energy: -0.265 local terms energy: -250.812608 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -74.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -784.573786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.573786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.573786 (E_RNA) where: Base-Base interactions energy: -548.913 where: short stacking energy: -223.899 Base-Backbone interact. energy: -0.963 local terms energy: -234.697937 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -772.226202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.226202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.226202 (E_RNA) where: Base-Base interactions energy: -534.772 where: short stacking energy: -235.063 Base-Backbone interact. energy: 0.367 local terms energy: -237.821382 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -69.669 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -630.069553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.069553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.069553 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -183.781 Base-Backbone interact. energy: -1.134 local terms energy: -214.582735 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -53.920 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: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -521.388804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.388804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.388804 (E_RNA) where: Base-Base interactions energy: -325.186 where: short stacking energy: -153.069 Base-Backbone interact. energy: 0.171 local terms energy: -196.373741 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -44.510 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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -375.444503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.444503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.444503 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.108 local terms energy: -138.975180 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -15.131 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: 67 Temperature: 1.350000 Total energy: -205.851377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.851377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.851377 (E_RNA) where: Base-Base interactions energy: -75.901 where: short stacking energy: -55.645 Base-Backbone interact. energy: 0.340 local terms energy: -130.290656 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -16.453 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -896.074578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.074578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.074578 (E_RNA) where: Base-Base interactions energy: -615.294 where: short stacking energy: -256.448 Base-Backbone interact. energy: -0.341 local terms energy: -280.438789 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -849.035829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.035829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.035829 (E_RNA) where: Base-Base interactions energy: -581.215 where: short stacking energy: -253.493 Base-Backbone interact. energy: -1.218 local terms energy: -266.603425 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -79.847 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -858.525074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.525074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.525074 (E_RNA) where: Base-Base interactions energy: -594.516 where: short stacking energy: -242.131 Base-Backbone interact. energy: -2.279 local terms energy: -261.730165 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -72.827 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -814.059861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.059861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.059861 (E_RNA) where: Base-Base interactions energy: -556.921 where: short stacking energy: -230.057 Base-Backbone interact. energy: -0.380 local terms energy: -256.759401 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -74.632 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -768.159239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.159239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.159239 (E_RNA) where: Base-Base interactions energy: -530.473 where: short stacking energy: -210.603 Base-Backbone interact. energy: -0.619 local terms energy: -237.066948 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -71.581 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -710.138648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.138648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.138648 (E_RNA) where: Base-Base interactions energy: -492.441 where: short stacking energy: -211.180 Base-Backbone interact. energy: -0.378 local terms energy: -217.319783 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -56.013 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -667.835724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.835724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.835724 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -188.587 Base-Backbone interact. energy: -0.419 local terms energy: -218.994935 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -554.927540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.927540 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.555 local terms energy: -186.058742 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -25.831 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -377.102144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.102144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.102144 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -99.508 Base-Backbone interact. energy: 2.440 local terms energy: -156.337282 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -217.861641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.861641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.861641 (E_RNA) where: Base-Base interactions energy: -64.957 where: short stacking energy: -61.633 Base-Backbone interact. energy: 0.297 local terms energy: -153.201178 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 10.668 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -903.753933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.753933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.753933 (E_RNA) where: Base-Base interactions energy: -625.261 where: short stacking energy: -269.087 Base-Backbone interact. energy: -0.676 local terms energy: -277.817053 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -86.627 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -878.088363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.088363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.088363 (E_RNA) where: Base-Base interactions energy: -599.193 where: short stacking energy: -256.636 Base-Backbone interact. energy: -2.168 local terms energy: -276.727903 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -81.795 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -824.996689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.996689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.996689 (E_RNA) where: Base-Base interactions energy: -555.230 where: short stacking energy: -249.449 Base-Backbone interact. energy: -1.851 local terms energy: -267.915799 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -75.026 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -805.201503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.201503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.201503 (E_RNA) where: Base-Base interactions energy: -562.445 where: short stacking energy: -222.849 Base-Backbone interact. energy: -2.267 local terms energy: -240.489882 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -69.667 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -782.621899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.621899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.621899 (E_RNA) where: Base-Base interactions energy: -533.729 where: short stacking energy: -215.348 Base-Backbone interact. energy: -0.941 local terms energy: -247.951869 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -71.475 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -784.212504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.212504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.212504 (E_RNA) where: Base-Base interactions energy: -531.870 where: short stacking energy: -244.583 Base-Backbone interact. energy: -0.087 local terms energy: -252.255468 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -82.758 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -602.702955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702955 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -180.206 Base-Backbone interact. energy: -0.478 local terms energy: -204.767621 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -581.210869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210869 (E_RNA) where: Base-Base interactions energy: -373.362 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.749 local terms energy: -207.099934 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -347.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.487700 (E_RNA) where: Base-Base interactions energy: -186.227 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.537 local terms energy: -160.723813 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -13.690 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -220.554077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.554077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.554077 (E_RNA) where: Base-Base interactions energy: -74.359 where: short stacking energy: -55.221 Base-Backbone interact. energy: 3.181 local terms energy: -149.375764 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -908.895042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.895042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.895042 (E_RNA) where: Base-Base interactions energy: -630.442 where: short stacking energy: -261.268 Base-Backbone interact. energy: -0.700 local terms energy: -277.753327 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -863.537927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.537927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.537927 (E_RNA) where: Base-Base interactions energy: -602.695 where: short stacking energy: -235.909 Base-Backbone interact. energy: -1.573 local terms energy: -259.270540 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -74.848 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -838.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.251091 (E_RNA) where: Base-Base interactions energy: -580.450 where: short stacking energy: -231.424 Base-Backbone interact. energy: -0.879 local terms energy: -256.921572 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -815.273534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.273534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.273534 (E_RNA) where: Base-Base interactions energy: -558.677 where: short stacking energy: -232.197 Base-Backbone interact. energy: -0.579 local terms energy: -256.016871 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -72.118 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -797.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.918562 (E_RNA) where: Base-Base interactions energy: -557.436 where: short stacking energy: -228.108 Base-Backbone interact. energy: 0.375 local terms energy: -240.858100 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -760.612907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.612907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.612907 (E_RNA) where: Base-Base interactions energy: -505.682 where: short stacking energy: -215.274 Base-Backbone interact. energy: 1.540 local terms energy: -256.470284 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -68.899 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -620.612392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.612392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.612392 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -180.762 Base-Backbone interact. energy: -0.706 local terms energy: -192.947151 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -521.128029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.128029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.128029 (E_RNA) where: Base-Base interactions energy: -338.956 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.650 local terms energy: -181.521550 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -401.615288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.615288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.615288 (E_RNA) where: Base-Base interactions energy: -218.912 where: short stacking energy: -107.391 Base-Backbone interact. energy: -1.008 local terms energy: -181.694436 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -12.009 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -219.867955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.867955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.867955 (E_RNA) where: Base-Base interactions energy: -74.688 where: short stacking energy: -57.912 Base-Backbone interact. energy: 1.556 local terms energy: -146.735896 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: 2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -912.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.427180 (E_RNA) where: Base-Base interactions energy: -619.257 where: short stacking energy: -262.175 Base-Backbone interact. energy: -0.127 local terms energy: -293.043743 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -83.912 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -851.208869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.208869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.208869 (E_RNA) where: Base-Base interactions energy: -589.986 where: short stacking energy: -247.105 Base-Backbone interact. energy: -1.109 local terms energy: -260.113895 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -75.862 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -861.468745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.468745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.468745 (E_RNA) where: Base-Base interactions energy: -597.464 where: short stacking energy: -252.686 Base-Backbone interact. energy: -0.785 local terms energy: -263.219689 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -80.184 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -799.366957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.366957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.366957 (E_RNA) where: Base-Base interactions energy: -548.762 where: short stacking energy: -227.263 Base-Backbone interact. energy: 0.008 local terms energy: -250.612960 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -68.496 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -785.074333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.074333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.074333 (E_RNA) where: Base-Base interactions energy: -544.937 where: short stacking energy: -222.129 Base-Backbone interact. energy: -1.282 local terms energy: -238.855676 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -63.921 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -756.913040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.913040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.913040 (E_RNA) where: Base-Base interactions energy: -519.509 where: short stacking energy: -223.612 Base-Backbone interact. energy: 1.267 local terms energy: -238.671415 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -701.325113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.325113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.325113 (E_RNA) where: Base-Base interactions energy: -473.956 where: short stacking energy: -218.796 Base-Backbone interact. energy: -0.045 local terms energy: -227.324200 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -60.317 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -489.114549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.114549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.114549 (E_RNA) where: Base-Base interactions energy: -289.643 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.449 local terms energy: -199.022405 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -421.632009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.632009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.632009 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -128.326 Base-Backbone interact. energy: 0.296 local terms energy: -169.628916 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -23.110 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -255.984268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.984268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.984268 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.641 local terms energy: -152.401020 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: 2.551 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -904.102273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.102273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.102273 (E_RNA) where: Base-Base interactions energy: -616.438 where: short stacking energy: -256.685 Base-Backbone interact. energy: -0.341 local terms energy: -287.323296 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -86.711 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: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -850.079677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.079677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.079677 (E_RNA) where: Base-Base interactions energy: -582.061 where: short stacking energy: -245.541 Base-Backbone interact. energy: -1.370 local terms energy: -266.648457 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -72.621 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: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -863.567606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.567606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.567606 (E_RNA) where: Base-Base interactions energy: -598.886 where: short stacking energy: -251.759 Base-Backbone interact. energy: -0.452 local terms energy: -264.229840 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -75.066 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -797.241668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.241668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.241668 (E_RNA) where: Base-Base interactions energy: -554.432 where: short stacking energy: -216.418 Base-Backbone interact. energy: -1.851 local terms energy: -240.958390 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -71.575 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -778.225674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.225674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.225674 (E_RNA) where: Base-Base interactions energy: -530.610 where: short stacking energy: -230.538 Base-Backbone interact. energy: -0.151 local terms energy: -247.464953 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -74.410 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -792.986631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.986631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.986631 (E_RNA) where: Base-Base interactions energy: -551.115 where: short stacking energy: -229.689 Base-Backbone interact. energy: -0.493 local terms energy: -241.378441 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -68.593 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -716.767931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.767931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.767931 (E_RNA) where: Base-Base interactions energy: -486.316 where: short stacking energy: -209.386 Base-Backbone interact. energy: -0.650 local terms energy: -229.801808 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -495.090553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.090553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.090553 (E_RNA) where: Base-Base interactions energy: -286.541 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.134 local terms energy: -208.415959 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -34.706 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -395.717031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.717031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717031 (E_RNA) where: Base-Base interactions energy: -229.176 where: short stacking energy: -111.680 Base-Backbone interact. energy: -1.958 local terms energy: -164.583154 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -216.915952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.915952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.915952 (E_RNA) where: Base-Base interactions energy: -73.964 where: short stacking energy: -63.777 Base-Backbone interact. energy: 1.788 local terms energy: -144.740286 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -902.446260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.446260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.446260 (E_RNA) where: Base-Base interactions energy: -628.426 where: short stacking energy: -268.487 Base-Backbone interact. energy: -0.072 local terms energy: -273.947666 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -84.185 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -879.227376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.227376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.227376 (E_RNA) where: Base-Base interactions energy: -600.643 where: short stacking energy: -265.018 Base-Backbone interact. energy: -0.814 local terms energy: -277.770127 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -78.004 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -829.119027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.119027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.119027 (E_RNA) where: Base-Base interactions energy: -590.545 where: short stacking energy: -247.797 Base-Backbone interact. energy: 1.201 local terms energy: -239.774701 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -74.590 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: 73 Temperature: 1.050000 Total energy: -791.340214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.340214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.340214 (E_RNA) where: Base-Base interactions energy: -519.356 where: short stacking energy: -237.988 Base-Backbone interact. energy: -0.497 local terms energy: -271.487138 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -790.661496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.661496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.661496 (E_RNA) where: Base-Base interactions energy: -549.886 where: short stacking energy: -227.779 Base-Backbone interact. energy: -0.581 local terms energy: -240.194403 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -70.086 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: 73 Temperature: 1.150000 Total energy: -795.536928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.536928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.536928 (E_RNA) where: Base-Base interactions energy: -552.521 where: short stacking energy: -228.542 Base-Backbone interact. energy: -0.618 local terms energy: -242.398170 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -73.867 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -701.765152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.765152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.765152 (E_RNA) where: Base-Base interactions energy: -478.293 where: short stacking energy: -189.442 Base-Backbone interact. energy: -0.366 local terms energy: -223.105426 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -507.205042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.205042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.205042 (E_RNA) where: Base-Base interactions energy: -315.629 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.476 local terms energy: -191.099595 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -33.013 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -382.362006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.362006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362006 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -102.579 Base-Backbone interact. energy: 0.023 local terms energy: -156.485343 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -229.010070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.010070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.010070 (E_RNA) where: Base-Base interactions energy: -94.217 where: short stacking energy: -75.596 Base-Backbone interact. energy: 4.010 local terms energy: -138.803354 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: 3.068 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -867.147442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.147442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.147442 (E_RNA) where: Base-Base interactions energy: -592.806 where: short stacking energy: -255.203 Base-Backbone interact. energy: -0.181 local terms energy: -274.160657 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -73.062 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -892.735126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.735126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.735126 (E_RNA) where: Base-Base interactions energy: -618.990 where: short stacking energy: -269.207 Base-Backbone interact. energy: -0.623 local terms energy: -273.122421 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -88.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -831.476388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.476388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.476388 (E_RNA) where: Base-Base interactions energy: -572.503 where: short stacking energy: -221.721 Base-Backbone interact. energy: 1.155 local terms energy: -260.128214 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -69.161 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -796.800249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.800249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.800249 (E_RNA) where: Base-Base interactions energy: -540.597 where: short stacking energy: -239.527 Base-Backbone interact. energy: -0.424 local terms energy: -255.779897 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -78.809 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: 74 Temperature: 1.100000 Total energy: -785.897355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.897355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.897355 (E_RNA) where: Base-Base interactions energy: -546.482 where: short stacking energy: -226.793 Base-Backbone interact. energy: -0.547 local terms energy: -238.868208 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -784.555302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.555302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.555302 (E_RNA) where: Base-Base interactions energy: -541.053 where: short stacking energy: -227.830 Base-Backbone interact. energy: -0.582 local terms energy: -242.920187 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -69.626 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -710.369416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.369416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.369416 (E_RNA) where: Base-Base interactions energy: -502.373 where: short stacking energy: -199.836 Base-Backbone interact. energy: 0.616 local terms energy: -208.612148 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -56.857 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -507.620686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.620686 (E_RNA) where: Base-Base interactions energy: -313.468 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.506 local terms energy: -193.646616 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -42.526 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -374.398584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.398584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.398584 (E_RNA) where: Base-Base interactions energy: -213.985 where: short stacking energy: -104.779 Base-Backbone interact. energy: -1.395 local terms energy: -159.018525 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -19.385 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -211.089161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.089161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.089161 (E_RNA) where: Base-Base interactions energy: -71.933 where: short stacking energy: -66.469 Base-Backbone interact. energy: 3.974 local terms energy: -143.130800 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -18.307 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -890.419674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.419674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.419674 (E_RNA) where: Base-Base interactions energy: -612.532 where: short stacking energy: -250.257 Base-Backbone interact. energy: -0.308 local terms energy: -277.579469 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -78.331 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -901.265186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.265186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.265186 (E_RNA) where: Base-Base interactions energy: -620.573 where: short stacking energy: -275.854 Base-Backbone interact. energy: -0.255 local terms energy: -280.437985 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -83.489 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: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -844.000049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.000049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.000049 (E_RNA) where: Base-Base interactions energy: -588.250 where: short stacking energy: -240.076 Base-Backbone interact. energy: -0.597 local terms energy: -255.153198 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -69.210 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -799.630898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.630898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.630898 (E_RNA) where: Base-Base interactions energy: -538.122 where: short stacking energy: -240.011 Base-Backbone interact. energy: -2.087 local terms energy: -259.421804 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -75.122 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -802.386089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.386089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.386089 (E_RNA) where: Base-Base interactions energy: -562.746 where: short stacking energy: -224.470 Base-Backbone interact. energy: -0.267 local terms energy: -239.372886 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -731.586959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.586959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.586959 (E_RNA) where: Base-Base interactions energy: -527.236 where: short stacking energy: -212.563 Base-Backbone interact. energy: -0.327 local terms energy: -204.024808 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -64.910 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -756.906618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.906618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.906618 (E_RNA) where: Base-Base interactions energy: -513.546 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.930 local terms energy: -242.430684 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -498.591425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.591425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.591425 (E_RNA) where: Base-Base interactions energy: -326.901 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.708 local terms energy: -170.981943 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -29.401 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -382.754104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.754104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754104 (E_RNA) where: Base-Base interactions energy: -219.869 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.361 local terms energy: -162.523665 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -11.216 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -226.294037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.294037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.294037 (E_RNA) where: Base-Base interactions energy: -99.072 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.820 local terms energy: -126.401247 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -5.316 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -903.299747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.299747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.299747 (E_RNA) where: Base-Base interactions energy: -621.273 where: short stacking energy: -268.749 Base-Backbone interact. energy: -1.328 local terms energy: -280.699057 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -869.713198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.713198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.713198 (E_RNA) where: Base-Base interactions energy: -604.102 where: short stacking energy: -263.101 Base-Backbone interact. energy: -1.277 local terms energy: -264.334216 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -82.524 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -850.348564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.348564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.348564 (E_RNA) where: Base-Base interactions energy: -597.415 where: short stacking energy: -239.715 Base-Backbone interact. energy: -1.109 local terms energy: -251.824519 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -77.905 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: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -795.685564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.685564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.685564 (E_RNA) where: Base-Base interactions energy: -541.073 where: short stacking energy: -240.417 Base-Backbone interact. energy: 2.230 local terms energy: -256.843262 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -74.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -760.632910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.632910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.632910 (E_RNA) where: Base-Base interactions energy: -517.869 where: short stacking energy: -228.587 Base-Backbone interact. energy: -1.281 local terms energy: -241.482018 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -75.123 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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -770.188231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.188231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.188231 (E_RNA) where: Base-Base interactions energy: -536.064 where: short stacking energy: -237.275 Base-Backbone interact. energy: -0.280 local terms energy: -233.843896 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -691.621302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.621302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.621302 (E_RNA) where: Base-Base interactions energy: -458.969 where: short stacking energy: -187.304 Base-Backbone interact. energy: -1.233 local terms energy: -231.419364 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -514.693515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.693515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.693515 (E_RNA) where: Base-Base interactions energy: -321.869 where: short stacking energy: -146.877 Base-Backbone interact. energy: -1.041 local terms energy: -191.783411 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -32.831 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -405.815773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.815773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.815773 (E_RNA) where: Base-Base interactions energy: -220.486 where: short stacking energy: -109.134 Base-Backbone interact. energy: -0.876 local terms energy: -184.454237 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -15.159 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -213.751951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.751951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.751951 (E_RNA) where: Base-Base interactions energy: -68.621 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.549 local terms energy: -144.581797 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: 5.459 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -920.028605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.028605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.028605 (E_RNA) where: Base-Base interactions energy: -641.849 where: short stacking energy: -269.659 Base-Backbone interact. energy: -0.593 local terms energy: -277.586390 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -83.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -872.742322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.742322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.742322 (E_RNA) where: Base-Base interactions energy: -591.082 where: short stacking energy: -258.407 Base-Backbone interact. energy: -0.342 local terms energy: -281.318784 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -81.477 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -855.855269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.855269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.855269 (E_RNA) where: Base-Base interactions energy: -597.073 where: short stacking energy: -248.644 Base-Backbone interact. energy: -2.199 local terms energy: -256.583142 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -797.365155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.365155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.365155 (E_RNA) where: Base-Base interactions energy: -545.955 where: short stacking energy: -221.635 Base-Backbone interact. energy: 0.433 local terms energy: -251.843370 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -66.711 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -767.402542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.402542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.402542 (E_RNA) where: Base-Base interactions energy: -511.670 where: short stacking energy: -226.053 Base-Backbone interact. energy: -0.323 local terms energy: -255.408607 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -76.065 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -731.714811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.714811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.714811 (E_RNA) where: Base-Base interactions energy: -504.095 where: short stacking energy: -199.982 Base-Backbone interact. energy: 0.048 local terms energy: -227.667764 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -711.492961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.492961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.492961 (E_RNA) where: Base-Base interactions energy: -480.289 where: short stacking energy: -198.399 Base-Backbone interact. energy: -0.318 local terms energy: -230.885970 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -537.787499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.787499 (E_RNA) where: Base-Base interactions energy: -351.306 where: short stacking energy: -159.591 Base-Backbone interact. energy: -3.344 local terms energy: -183.137492 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -422.644151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.644151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.644151 (E_RNA) where: Base-Base interactions energy: -252.495 where: short stacking energy: -129.225 Base-Backbone interact. energy: 3.379 local terms energy: -173.527398 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -55.434 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.795 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: 77 Temperature: 1.350000 Total energy: -215.455345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.455345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.455345 (E_RNA) where: Base-Base interactions energy: -58.732 where: short stacking energy: -47.595 Base-Backbone interact. energy: 3.223 local terms energy: -159.946022 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -31.508 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -915.822217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.822217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.822217 (E_RNA) where: Base-Base interactions energy: -634.306 where: short stacking energy: -268.065 Base-Backbone interact. energy: -0.126 local terms energy: -281.389860 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -83.337 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -883.973414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.973414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.973414 (E_RNA) where: Base-Base interactions energy: -608.636 where: short stacking energy: -264.142 Base-Backbone interact. energy: -0.551 local terms energy: -274.786603 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -84.797 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: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -848.820832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.820832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.820832 (E_RNA) where: Base-Base interactions energy: -589.992 where: short stacking energy: -232.149 Base-Backbone interact. energy: 0.206 local terms energy: -259.034905 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -72.055 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -782.052581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.052581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.052581 (E_RNA) where: Base-Base interactions energy: -525.232 where: short stacking energy: -218.520 Base-Backbone interact. energy: -0.161 local terms energy: -256.659415 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -68.448 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -756.126459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.126459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.126459 (E_RNA) where: Base-Base interactions energy: -513.316 where: short stacking energy: -211.135 Base-Backbone interact. energy: -0.199 local terms energy: -242.612083 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -736.144818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.144818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.144818 (E_RNA) where: Base-Base interactions energy: -485.928 where: short stacking energy: -211.749 Base-Backbone interact. energy: -0.736 local terms energy: -249.481210 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -63.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -674.414607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.414607 (E_RNA) where: Base-Base interactions energy: -454.207 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.420 local terms energy: -219.787681 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -58.638 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -548.940584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940584 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -160.112 Base-Backbone interact. energy: 2.103 local terms energy: -196.311010 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -484.198952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.198952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198952 (E_RNA) where: Base-Base interactions energy: -294.589 where: short stacking energy: -129.456 Base-Backbone interact. energy: -1.153 local terms energy: -188.456737 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -28.853 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -220.100279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.100279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.100279 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.083 local terms energy: -135.087759 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -12.826 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -919.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.058297 (E_RNA) where: Base-Base interactions energy: -631.050 where: short stacking energy: -279.031 Base-Backbone interact. energy: -0.284 local terms energy: -287.724575 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -87.671 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -895.013168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.013168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.013168 (E_RNA) where: Base-Base interactions energy: -620.975 where: short stacking energy: -263.614 Base-Backbone interact. energy: -0.298 local terms energy: -273.740480 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -80.459 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: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -854.607300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.607300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.607300 (E_RNA) where: Base-Base interactions energy: -592.851 where: short stacking energy: -236.249 Base-Backbone interact. energy: -1.233 local terms energy: -260.522657 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -791.484290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.484290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.484290 (E_RNA) where: Base-Base interactions energy: -540.422 where: short stacking energy: -226.218 Base-Backbone interact. energy: -0.656 local terms energy: -250.405510 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -68.749 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -766.785979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.785979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.785979 (E_RNA) where: Base-Base interactions energy: -534.209 where: short stacking energy: -229.795 Base-Backbone interact. energy: -0.200 local terms energy: -232.377838 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -63.801 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -752.886268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.886268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.886268 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -233.631 Base-Backbone interact. energy: 0.166 local terms energy: -219.135278 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -70.668 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -663.827069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.827069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.827069 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -190.271 Base-Backbone interact. energy: -1.024 local terms energy: -222.547241 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -56.272 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -547.411963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411963 (E_RNA) where: Base-Base interactions energy: -333.322 where: short stacking energy: -166.970 Base-Backbone interact. energy: -1.606 local terms energy: -212.484189 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -51.374 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -463.285494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.285494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.285494 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -115.189 Base-Backbone interact. energy: -1.564 local terms energy: -196.715082 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -27.092 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -219.040459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.040459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.040459 (E_RNA) where: Base-Base interactions energy: -74.513 where: short stacking energy: -67.949 Base-Backbone interact. energy: 2.164 local terms energy: -146.690902 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -21.841 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -918.699840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.699840 (E_RNA) where: Base-Base interactions energy: -635.007 where: short stacking energy: -257.131 Base-Backbone interact. energy: -2.648 local terms energy: -281.044885 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -81.743 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -898.127771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.127771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.127771 (E_RNA) where: Base-Base interactions energy: -611.746 where: short stacking energy: -253.627 Base-Backbone interact. energy: -0.235 local terms energy: -286.146605 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -56.151 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -83.141 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -833.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.597881 (E_RNA) where: Base-Base interactions energy: -573.556 where: short stacking energy: -232.805 Base-Backbone interact. energy: -0.645 local terms energy: -259.397441 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -69.130 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -793.538821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.538821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.538821 (E_RNA) where: Base-Base interactions energy: -539.752 where: short stacking energy: -224.051 Base-Backbone interact. energy: 0.028 local terms energy: -253.814817 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -71.257 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -805.445585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.445585 (E_RNA) where: Base-Base interactions energy: -562.740 where: short stacking energy: -232.586 Base-Backbone interact. energy: -0.363 local terms energy: -242.341739 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -78.135 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: 80 Temperature: 1.150000 Total energy: -760.241799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.241799 (E_RNA) where: Base-Base interactions energy: -531.024 where: short stacking energy: -239.317 Base-Backbone interact. energy: -0.331 local terms energy: -228.886875 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -75.278 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -689.516245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.516245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.516245 (E_RNA) where: Base-Base interactions energy: -462.776 where: short stacking energy: -196.616 Base-Backbone interact. energy: -0.591 local terms energy: -226.149332 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -54.623 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -524.562600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.562600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.562600 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -146.727 Base-Backbone interact. energy: -3.017 local terms energy: -197.068269 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -31.582 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: 80 Temperature: 1.300000 Total energy: -462.026092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.026092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.026092 (E_RNA) where: Base-Base interactions energy: -283.230 where: short stacking energy: -122.627 Base-Backbone interact. energy: 1.545 local terms energy: -180.341304 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -208.444025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.444025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.444025 (E_RNA) where: Base-Base interactions energy: -76.083 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.573 local terms energy: -131.788325 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: 1.351 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -904.622904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.622904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.622904 (E_RNA) where: Base-Base interactions energy: -614.263 where: short stacking energy: -271.659 Base-Backbone interact. energy: -0.027 local terms energy: -290.332099 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -87.574 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -886.549316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.549316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.549316 (E_RNA) where: Base-Base interactions energy: -604.486 where: short stacking energy: -250.670 Base-Backbone interact. energy: -0.989 local terms energy: -281.074273 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -82.236 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: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -850.212318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.212318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.212318 (E_RNA) where: Base-Base interactions energy: -582.127 where: short stacking energy: -255.070 Base-Backbone interact. energy: -0.390 local terms energy: -267.695357 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -789.852482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.852482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.852482 (E_RNA) where: Base-Base interactions energy: -538.579 where: short stacking energy: -226.409 Base-Backbone interact. energy: -0.093 local terms energy: -251.180418 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -69.228 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -777.272442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.272442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.272442 (E_RNA) where: Base-Base interactions energy: -519.894 where: short stacking energy: -221.474 Base-Backbone interact. energy: 0.655 local terms energy: -258.033945 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -73.199 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -789.997617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.997617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.997617 (E_RNA) where: Base-Base interactions energy: -536.517 where: short stacking energy: -223.051 Base-Backbone interact. energy: -0.556 local terms energy: -252.924694 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -72.130 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: 81 Temperature: 1.200000 Total energy: -654.505126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.505126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.505126 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -184.895 Base-Backbone interact. energy: 1.114 local terms energy: -215.484670 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -53.830 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: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -562.443289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443289 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -158.717 Base-Backbone interact. energy: -1.034 local terms energy: -207.541724 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -46.465 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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -405.798408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.798408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.798408 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -128.845 Base-Backbone interact. energy: -1.678 local terms energy: -156.177886 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -16.217 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -198.964765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.964765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.964765 (E_RNA) where: Base-Base interactions energy: -73.216 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.665 local terms energy: -125.083876 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: 3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -929.209361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.209361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.209361 (E_RNA) where: Base-Base interactions energy: -640.706 where: short stacking energy: -264.568 Base-Backbone interact. energy: -0.287 local terms energy: -288.216705 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -86.643 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -869.799665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.799665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.799665 (E_RNA) where: Base-Base interactions energy: -607.234 where: short stacking energy: -260.886 Base-Backbone interact. energy: -0.979 local terms energy: -261.586157 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -84.123 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -854.150969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.150969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.150969 (E_RNA) where: Base-Base interactions energy: -592.485 where: short stacking energy: -239.371 Base-Backbone interact. energy: -0.693 local terms energy: -260.973156 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -774.740292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.740292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.740292 (E_RNA) where: Base-Base interactions energy: -528.620 where: short stacking energy: -223.480 Base-Backbone interact. energy: -0.266 local terms energy: -245.853341 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -827.323749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.323749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.323749 (E_RNA) where: Base-Base interactions energy: -568.405 where: short stacking energy: -233.045 Base-Backbone interact. energy: -1.274 local terms energy: -257.644459 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -75.467 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -771.337043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.337043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.337043 (E_RNA) where: Base-Base interactions energy: -532.960 where: short stacking energy: -220.795 Base-Backbone interact. energy: -0.516 local terms energy: -237.861218 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -71.124 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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -661.912874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.912874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.912874 (E_RNA) where: Base-Base interactions energy: -451.369 where: short stacking energy: -177.757 Base-Backbone interact. energy: 1.506 local terms energy: -212.049304 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -44.852 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -542.163427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163427 (E_RNA) where: Base-Base interactions energy: -354.647 where: short stacking energy: -161.640 Base-Backbone interact. energy: 0.106 local terms energy: -187.622280 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -416.511091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.511091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.511091 (E_RNA) where: Base-Base interactions energy: -241.118 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.367 local terms energy: -175.025863 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -230.036451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.036451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.036451 (E_RNA) where: Base-Base interactions energy: -87.725 where: short stacking energy: -81.013 Base-Backbone interact. energy: 0.236 local terms energy: -142.547012 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -7.634 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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -912.788099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.788099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.788099 (E_RNA) where: Base-Base interactions energy: -617.882 where: short stacking energy: -263.483 Base-Backbone interact. energy: -0.122 local terms energy: -294.784261 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -86.371 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -880.124375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.124375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.124375 (E_RNA) where: Base-Base interactions energy: -605.239 where: short stacking energy: -258.234 Base-Backbone interact. energy: -0.305 local terms energy: -274.580815 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -79.596 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -829.066554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.066554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.066554 (E_RNA) where: Base-Base interactions energy: -573.672 where: short stacking energy: -238.662 Base-Backbone interact. energy: -0.720 local terms energy: -254.674965 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -837.582988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.582988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.582988 (E_RNA) where: Base-Base interactions energy: -574.245 where: short stacking energy: -254.933 Base-Backbone interact. energy: -0.963 local terms energy: -262.374803 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -74.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -752.897529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.897529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.897529 (E_RNA) where: Base-Base interactions energy: -506.677 where: short stacking energy: -220.326 Base-Backbone interact. energy: -1.081 local terms energy: -245.139809 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -69.588 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -740.326408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.326408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.326408 (E_RNA) where: Base-Base interactions energy: -496.854 where: short stacking energy: -215.342 Base-Backbone interact. energy: -1.570 local terms energy: -241.901650 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -71.032 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -670.989889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.989889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.989889 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -188.287 Base-Backbone interact. energy: 2.127 local terms energy: -229.338061 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -56.877 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -516.932791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.932791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.932791 (E_RNA) where: Base-Base interactions energy: -332.758 where: short stacking energy: -145.044 Base-Backbone interact. energy: 4.020 local terms energy: -188.194899 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -32.010 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -452.988355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.988355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.988355 (E_RNA) where: Base-Base interactions energy: -267.838 where: short stacking energy: -131.617 Base-Backbone interact. energy: -0.302 local terms energy: -184.848543 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -218.392905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.392905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.392905 (E_RNA) where: Base-Base interactions energy: -85.911 where: short stacking energy: -71.531 Base-Backbone interact. energy: 0.628 local terms energy: -133.110016 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -5.774 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -921.322520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.322520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.322520 (E_RNA) where: Base-Base interactions energy: -635.626 where: short stacking energy: -272.153 Base-Backbone interact. energy: -0.125 local terms energy: -285.571646 where: bonds (distance) C4'-P energy: -53.258 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -89.543 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -882.671621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.671621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.671621 (E_RNA) where: Base-Base interactions energy: -606.368 where: short stacking energy: -262.342 Base-Backbone interact. energy: -1.449 local terms energy: -274.854442 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -84.191 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -838.063284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.063284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.063284 (E_RNA) where: Base-Base interactions energy: -566.235 where: short stacking energy: -222.083 Base-Backbone interact. energy: -0.896 local terms energy: -270.932201 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -74.369 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -831.387429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.387429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.387429 (E_RNA) where: Base-Base interactions energy: -574.412 where: short stacking energy: -239.416 Base-Backbone interact. energy: -0.647 local terms energy: -256.328753 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -772.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.856864 (E_RNA) where: Base-Base interactions energy: -524.671 where: short stacking energy: -228.704 Base-Backbone interact. energy: -1.164 local terms energy: -247.021910 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -742.620409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.620409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.620409 (E_RNA) where: Base-Base interactions energy: -497.374 where: short stacking energy: -202.105 Base-Backbone interact. energy: -1.323 local terms energy: -243.923874 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -666.373303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.373303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.373303 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -163.542 Base-Backbone interact. energy: -1.440 local terms energy: -227.650540 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -52.724 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -516.550817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.550817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.550817 (E_RNA) where: Base-Base interactions energy: -322.702 where: short stacking energy: -134.506 Base-Backbone interact. energy: 0.177 local terms energy: -194.025637 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -36.399 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -408.076437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.076437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.076437 (E_RNA) where: Base-Base interactions energy: -243.897 where: short stacking energy: -120.986 Base-Backbone interact. energy: 1.168 local terms energy: -165.347483 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -245.822678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.822678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.822678 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.247 local terms energy: -169.913000 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -5.252 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -925.748552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.748552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.748552 (E_RNA) where: Base-Base interactions energy: -628.102 where: short stacking energy: -279.151 Base-Backbone interact. energy: -0.818 local terms energy: -296.828552 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -52.841 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -85.688 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -884.862408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.862408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.862408 (E_RNA) where: Base-Base interactions energy: -610.281 where: short stacking energy: -268.383 Base-Backbone interact. energy: -0.674 local terms energy: -273.906945 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -840.425264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.425264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.425264 (E_RNA) where: Base-Base interactions energy: -602.209 where: short stacking energy: -232.547 Base-Backbone interact. energy: -1.224 local terms energy: -236.992160 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -65.927 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -817.888797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.888797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.888797 (E_RNA) where: Base-Base interactions energy: -569.036 where: short stacking energy: -253.721 Base-Backbone interact. energy: -1.124 local terms energy: -247.728663 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -79.758 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -782.288451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.288451 (E_RNA) where: Base-Base interactions energy: -531.547 where: short stacking energy: -238.695 Base-Backbone interact. energy: -0.447 local terms energy: -250.294712 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -79.165 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: 85 Temperature: 1.150000 Total energy: -679.001682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.001682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.001682 (E_RNA) where: Base-Base interactions energy: -463.014 where: short stacking energy: -184.948 Base-Backbone interact. energy: -1.292 local terms energy: -214.696432 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -53.378 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -692.848738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.848738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.848738 (E_RNA) where: Base-Base interactions energy: -464.087 where: short stacking energy: -171.408 Base-Backbone interact. energy: -1.329 local terms energy: -227.432791 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -57.321 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -509.594119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.594119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594119 (E_RNA) where: Base-Base interactions energy: -346.261 where: short stacking energy: -140.802 Base-Backbone interact. energy: 0.191 local terms energy: -163.524432 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -20.917 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -412.083153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.083153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.083153 (E_RNA) where: Base-Base interactions energy: -247.936 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.642 local terms energy: -163.505189 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -24.463 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -205.505275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.505275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.505275 (E_RNA) where: Base-Base interactions energy: -80.128 where: short stacking energy: -62.967 Base-Backbone interact. energy: 2.070 local terms energy: -127.447167 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: 8.259 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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -919.193872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.193872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.193872 (E_RNA) where: Base-Base interactions energy: -625.782 where: short stacking energy: -259.044 Base-Backbone interact. energy: -0.826 local terms energy: -292.586022 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -82.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -880.724020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.724020 (E_RNA) where: Base-Base interactions energy: -612.261 where: short stacking energy: -257.392 Base-Backbone interact. energy: -0.549 local terms energy: -267.913633 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -83.189 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -841.651846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.651846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.651846 (E_RNA) where: Base-Base interactions energy: -584.951 where: short stacking energy: -237.777 Base-Backbone interact. energy: -1.531 local terms energy: -255.169487 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -69.196 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: 86 Temperature: 1.050000 Total energy: -832.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.265050 (E_RNA) where: Base-Base interactions energy: -576.005 where: short stacking energy: -244.911 Base-Backbone interact. energy: -0.676 local terms energy: -255.584672 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -81.509 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -747.387324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.387324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.387324 (E_RNA) where: Base-Base interactions energy: -500.435 where: short stacking energy: -201.822 Base-Backbone interact. energy: -0.826 local terms energy: -246.125662 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -67.554 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -671.396123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.396123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.396123 (E_RNA) where: Base-Base interactions energy: -444.254 where: short stacking energy: -185.978 Base-Backbone interact. energy: -1.266 local terms energy: -225.875990 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -58.805 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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -696.005733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.005733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.005733 (E_RNA) where: Base-Base interactions energy: -465.588 where: short stacking energy: -204.703 Base-Backbone interact. energy: -0.913 local terms energy: -229.505108 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -535.317016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.317016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.317016 (E_RNA) where: Base-Base interactions energy: -340.513 where: short stacking energy: -158.051 Base-Backbone interact. energy: 0.350 local terms energy: -195.154374 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -35.465 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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -410.139142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.139142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.139142 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -116.177 Base-Backbone interact. energy: 0.344 local terms energy: -158.301922 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -18.863 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -227.136531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.136531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.136531 (E_RNA) where: Base-Base interactions energy: -113.962 where: short stacking energy: -68.606 Base-Backbone interact. energy: -1.025 local terms energy: -112.149428 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: 3.314 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -921.485706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.485706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.485706 (E_RNA) where: Base-Base interactions energy: -643.287 where: short stacking energy: -282.475 Base-Backbone interact. energy: -0.146 local terms energy: -278.053560 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -86.072 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -890.688994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.688994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.688994 (E_RNA) where: Base-Base interactions energy: -623.990 where: short stacking energy: -278.750 Base-Backbone interact. energy: -0.192 local terms energy: -266.507006 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -81.589 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: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -841.403019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.403019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.403019 (E_RNA) where: Base-Base interactions energy: -584.097 where: short stacking energy: -230.505 Base-Backbone interact. energy: 4.914 local terms energy: -262.220336 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: -71.823 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: 87 Temperature: 1.050000 Total energy: -832.804215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.804215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.804215 (E_RNA) where: Base-Base interactions energy: -581.622 where: short stacking energy: -240.180 Base-Backbone interact. energy: -0.561 local terms energy: -250.621396 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -743.561275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.561275 (E_RNA) where: Base-Base interactions energy: -507.474 where: short stacking energy: -205.776 Base-Backbone interact. energy: -0.084 local terms energy: -236.003080 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -679.168666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.168666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.168666 (E_RNA) where: Base-Base interactions energy: -459.707 where: short stacking energy: -193.273 Base-Backbone interact. energy: -0.898 local terms energy: -218.563678 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -53.970 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -627.117882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.117882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.117882 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -168.026 Base-Backbone interact. energy: -1.155 local terms energy: -211.875199 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -47.745 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -522.109320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.109320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.109320 (E_RNA) where: Base-Base interactions energy: -333.329 where: short stacking energy: -145.985 Base-Backbone interact. energy: 0.627 local terms energy: -189.407447 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -29.782 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -405.886246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.886246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.886246 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.892 local terms energy: -158.676264 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -9.333 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -236.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.582259 (E_RNA) where: Base-Base interactions energy: -100.417 where: short stacking energy: -63.931 Base-Backbone interact. energy: 3.508 local terms energy: -139.673325 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: 3.521 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -917.000928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.000928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.000928 (E_RNA) where: Base-Base interactions energy: -640.059 where: short stacking energy: -277.040 Base-Backbone interact. energy: 0.143 local terms energy: -277.085103 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -84.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -880.072177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.072177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.072177 (E_RNA) where: Base-Base interactions energy: -603.388 where: short stacking energy: -245.570 Base-Backbone interact. energy: -0.458 local terms energy: -276.225807 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -78.047 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -854.454531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.454531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.454531 (E_RNA) where: Base-Base interactions energy: -598.957 where: short stacking energy: -245.783 Base-Backbone interact. energy: -0.074 local terms energy: -255.423873 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -74.108 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: 88 Temperature: 1.050000 Total energy: -829.383656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.383656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.383656 (E_RNA) where: Base-Base interactions energy: -571.406 where: short stacking energy: -233.348 Base-Backbone interact. energy: -1.406 local terms energy: -256.572180 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -68.778 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -758.703855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.703855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.703855 (E_RNA) where: Base-Base interactions energy: -514.284 where: short stacking energy: -218.881 Base-Backbone interact. energy: 0.135 local terms energy: -244.554266 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -746.625643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.625643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.625643 (E_RNA) where: Base-Base interactions energy: -525.871 where: short stacking energy: -212.587 Base-Backbone interact. energy: -1.204 local terms energy: -219.551132 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -69.555 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -656.395897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.395897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.395897 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -169.436 Base-Backbone interact. energy: -1.339 local terms energy: -233.784164 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -482.604621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.604621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604621 (E_RNA) where: Base-Base interactions energy: -287.684 where: short stacking energy: -134.039 Base-Backbone interact. energy: -1.495 local terms energy: -193.425763 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -24.029 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -386.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200564 (E_RNA) where: Base-Base interactions energy: -228.899 where: short stacking energy: -97.751 Base-Backbone interact. energy: 2.456 local terms energy: -159.757123 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -212.212716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.212716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.212716 (E_RNA) where: Base-Base interactions energy: -81.646 where: short stacking energy: -44.514 Base-Backbone interact. energy: 2.337 local terms energy: -132.904483 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -24.487 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -922.088086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.088086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.088086 (E_RNA) where: Base-Base interactions energy: -634.927 where: short stacking energy: -276.064 Base-Backbone interact. energy: -0.624 local terms energy: -286.536274 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -89.211 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: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -895.021354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.021354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.021354 (E_RNA) where: Base-Base interactions energy: -615.128 where: short stacking energy: -264.039 Base-Backbone interact. energy: 1.144 local terms energy: -281.037155 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -864.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.143470 (E_RNA) where: Base-Base interactions energy: -597.710 where: short stacking energy: -241.945 Base-Backbone interact. energy: -0.284 local terms energy: -266.149666 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -78.907 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -841.042161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.042161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.042161 (E_RNA) where: Base-Base interactions energy: -579.251 where: short stacking energy: -252.884 Base-Backbone interact. energy: -0.412 local terms energy: -261.378727 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -790.196938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.196938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.196938 (E_RNA) where: Base-Base interactions energy: -524.848 where: short stacking energy: -211.980 Base-Backbone interact. energy: 0.691 local terms energy: -266.039747 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -67.175 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -775.104091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.104091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.104091 (E_RNA) where: Base-Base interactions energy: -521.053 where: short stacking energy: -221.278 Base-Backbone interact. energy: -0.223 local terms energy: -253.827685 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -73.664 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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -646.775482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.775482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.775482 (E_RNA) where: Base-Base interactions energy: -443.113 where: short stacking energy: -185.117 Base-Backbone interact. energy: -1.310 local terms energy: -202.352527 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -479.618651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.618651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.618651 (E_RNA) where: Base-Base interactions energy: -297.667 where: short stacking energy: -144.281 Base-Backbone interact. energy: -1.104 local terms energy: -180.847150 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -23.542 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -399.654908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.654908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.654908 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -113.319 Base-Backbone interact. energy: -1.759 local terms energy: -154.793032 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -15.748 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -216.655767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.655767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.655767 (E_RNA) where: Base-Base interactions energy: -77.970 where: short stacking energy: -56.987 Base-Backbone interact. energy: 1.302 local terms energy: -139.988157 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: 10.681 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -916.318205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.318205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.318205 (E_RNA) where: Base-Base interactions energy: -637.661 where: short stacking energy: -274.955 Base-Backbone interact. energy: -0.492 local terms energy: -278.164655 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -90.136 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -878.849953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.849953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.849953 (E_RNA) where: Base-Base interactions energy: -604.872 where: short stacking energy: -260.455 Base-Backbone interact. energy: -1.059 local terms energy: -272.918464 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -82.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -877.393731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.393731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.393731 (E_RNA) where: Base-Base interactions energy: -600.073 where: short stacking energy: -253.796 Base-Backbone interact. energy: -0.550 local terms energy: -276.770705 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -82.270 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -803.627528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.627528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.627528 (E_RNA) where: Base-Base interactions energy: -567.060 where: short stacking energy: -226.439 Base-Backbone interact. energy: 0.014 local terms energy: -236.582307 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -65.477 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -773.155694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.155694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.155694 (E_RNA) where: Base-Base interactions energy: -532.567 where: short stacking energy: -214.939 Base-Backbone interact. energy: 2.034 local terms energy: -242.622737 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -65.834 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -754.860478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.860478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.860478 (E_RNA) where: Base-Base interactions energy: -510.779 where: short stacking energy: -223.103 Base-Backbone interact. energy: -0.301 local terms energy: -243.780200 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -70.612 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -613.803547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.803547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803547 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.600 local terms energy: -234.366875 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -477.954771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.954771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954771 (E_RNA) where: Base-Base interactions energy: -301.274 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.203 local terms energy: -176.477657 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -388.198452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198452 (E_RNA) where: Base-Base interactions energy: -224.415 where: short stacking energy: -130.876 Base-Backbone interact. energy: 0.577 local terms energy: -164.360338 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -25.137 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -209.221260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221260 (E_RNA) where: Base-Base interactions energy: -73.368 where: short stacking energy: -51.387 Base-Backbone interact. energy: 0.694 local terms energy: -136.547294 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: 6.141 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -922.587715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.587715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.587715 (E_RNA) where: Base-Base interactions energy: -637.502 where: short stacking energy: -278.060 Base-Backbone interact. energy: -0.093 local terms energy: -284.992495 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -85.642 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -907.096153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.096153 (E_RNA) where: Base-Base interactions energy: -626.142 where: short stacking energy: -248.864 Base-Backbone interact. energy: -1.524 local terms energy: -279.430272 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -77.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -868.174764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.174764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.174764 (E_RNA) where: Base-Base interactions energy: -595.145 where: short stacking energy: -268.879 Base-Backbone interact. energy: -0.788 local terms energy: -272.241947 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -79.919 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -825.558936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.558936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.558936 (E_RNA) where: Base-Base interactions energy: -553.400 where: short stacking energy: -238.165 Base-Backbone interact. energy: -1.336 local terms energy: -270.823023 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -73.239 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -739.640976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.640976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.640976 (E_RNA) where: Base-Base interactions energy: -520.265 where: short stacking energy: -209.473 Base-Backbone interact. energy: 0.837 local terms energy: -220.213463 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -52.052 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -738.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.718725 (E_RNA) where: Base-Base interactions energy: -499.683 where: short stacking energy: -220.117 Base-Backbone interact. energy: 0.299 local terms energy: -239.334558 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -69.311 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -565.811425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811425 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -164.190 Base-Backbone interact. energy: -1.734 local terms energy: -189.775351 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -33.934 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -481.983625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.983625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983625 (E_RNA) where: Base-Base interactions energy: -307.873 where: short stacking energy: -152.985 Base-Backbone interact. energy: -2.247 local terms energy: -171.863597 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -412.453422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.453422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.453422 (E_RNA) where: Base-Base interactions energy: -252.288 where: short stacking energy: -114.666 Base-Backbone interact. energy: 3.355 local terms energy: -163.520565 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.389 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -198.550560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.550560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.550560 (E_RNA) where: Base-Base interactions energy: -55.611 where: short stacking energy: -55.123 Base-Backbone interact. energy: -1.413 local terms energy: -141.526548 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: 2.551 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -918.748626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.748626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.748626 (E_RNA) where: Base-Base interactions energy: -634.074 where: short stacking energy: -279.154 Base-Backbone interact. energy: 0.603 local terms energy: -285.277408 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -89.013 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -905.655609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.655609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.655609 (E_RNA) where: Base-Base interactions energy: -629.210 where: short stacking energy: -266.388 Base-Backbone interact. energy: -1.460 local terms energy: -274.985628 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -83.656 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -881.909814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.909814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.909814 (E_RNA) where: Base-Base interactions energy: -609.899 where: short stacking energy: -267.128 Base-Backbone interact. energy: -0.332 local terms energy: -271.679417 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -88.647 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: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -847.322130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.322130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.322130 (E_RNA) where: Base-Base interactions energy: -570.521 where: short stacking energy: -227.729 Base-Backbone interact. energy: 0.426 local terms energy: -277.227921 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -72.144 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -763.516080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.516080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.516080 (E_RNA) where: Base-Base interactions energy: -518.371 where: short stacking energy: -220.342 Base-Backbone interact. energy: -0.100 local terms energy: -245.044963 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -708.120843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.120843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.120843 (E_RNA) where: Base-Base interactions energy: -485.254 where: short stacking energy: -207.976 Base-Backbone interact. energy: -0.432 local terms energy: -222.434295 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -68.805 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -579.889576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889576 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.377 local terms energy: -217.053704 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -45.819 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: 92 Temperature: 1.250000 Total energy: -497.560936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.560936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.560936 (E_RNA) where: Base-Base interactions energy: -304.567 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.514 local terms energy: -192.480333 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -35.387 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: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -415.409730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.409730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.409730 (E_RNA) where: Base-Base interactions energy: -247.386 where: short stacking energy: -126.224 Base-Backbone interact. energy: -1.543 local terms energy: -166.481241 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -212.179830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.179830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.179830 (E_RNA) where: Base-Base interactions energy: -76.347 where: short stacking energy: -46.880 Base-Backbone interact. energy: -0.407 local terms energy: -135.425877 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: 10.032 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -906.513068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.513068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.513068 (E_RNA) where: Base-Base interactions energy: -620.693 where: short stacking energy: -267.041 Base-Backbone interact. energy: -0.179 local terms energy: -285.641237 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -86.279 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -902.612775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.612775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.612775 (E_RNA) where: Base-Base interactions energy: -635.476 where: short stacking energy: -263.790 Base-Backbone interact. energy: -0.388 local terms energy: -266.747950 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -79.081 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: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -867.621527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.621527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.621527 (E_RNA) where: Base-Base interactions energy: -607.310 where: short stacking energy: -248.218 Base-Backbone interact. energy: -0.580 local terms energy: -259.731633 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -80.543 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: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -830.993883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.993883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.993883 (E_RNA) where: Base-Base interactions energy: -585.398 where: short stacking energy: -233.133 Base-Backbone interact. energy: -0.120 local terms energy: -245.475855 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -73.626 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -756.502915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.502915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.502915 (E_RNA) where: Base-Base interactions energy: -514.863 where: short stacking energy: -220.784 Base-Backbone interact. energy: 2.276 local terms energy: -243.915724 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -64.630 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: 93 Temperature: 1.150000 Total energy: -701.705235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.705235 (E_RNA) where: Base-Base interactions energy: -469.811 where: short stacking energy: -187.878 Base-Backbone interact. energy: -0.992 local terms energy: -230.902180 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -49.699 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -593.426915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426915 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -179.460 Base-Backbone interact. energy: -0.389 local terms energy: -206.940708 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -53.073 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -488.230146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.230146 (E_RNA) where: Base-Base interactions energy: -289.705 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.685 local terms energy: -197.839472 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -393.790785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.790785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.790785 (E_RNA) where: Base-Base interactions energy: -225.832 where: short stacking energy: -108.487 Base-Backbone interact. energy: 0.077 local terms energy: -168.036015 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -12.712 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -212.672688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.672688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.672688 (E_RNA) where: Base-Base interactions energy: -72.379 where: short stacking energy: -59.408 Base-Backbone interact. energy: -0.563 local terms energy: -139.731168 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -0.594 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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -909.569225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.569225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.569225 (E_RNA) where: Base-Base interactions energy: -633.213 where: short stacking energy: -263.705 Base-Backbone interact. energy: -0.417 local terms energy: -275.939065 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -80.444 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -886.649552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.649552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.649552 (E_RNA) where: Base-Base interactions energy: -597.524 where: short stacking energy: -256.571 Base-Backbone interact. energy: -0.093 local terms energy: -289.032933 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -86.235 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -855.455419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.455419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.455419 (E_RNA) where: Base-Base interactions energy: -594.564 where: short stacking energy: -254.260 Base-Backbone interact. energy: -0.549 local terms energy: -260.342938 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -81.809 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -811.233783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.233783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.233783 (E_RNA) where: Base-Base interactions energy: -558.925 where: short stacking energy: -217.947 Base-Backbone interact. energy: -0.571 local terms energy: -251.738363 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -75.859 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -733.011929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.011929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.011929 (E_RNA) where: Base-Base interactions energy: -504.772 where: short stacking energy: -204.503 Base-Backbone interact. energy: -1.403 local terms energy: -226.836888 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -722.155203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.155203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.155203 (E_RNA) where: Base-Base interactions energy: -482.409 where: short stacking energy: -209.011 Base-Backbone interact. energy: 3.262 local terms energy: -243.007852 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -64.711 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -590.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360073 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.158 local terms energy: -211.060637 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -489.490160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.490160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490160 (E_RNA) where: Base-Base interactions energy: -301.662 where: short stacking energy: -146.578 Base-Backbone interact. energy: -2.034 local terms energy: -185.793610 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -30.090 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -407.929688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.929688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.929688 (E_RNA) where: Base-Base interactions energy: -221.351 where: short stacking energy: -96.842 Base-Backbone interact. energy: 4.578 local terms energy: -191.157269 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -25.943 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: 94 Temperature: 1.350000 Total energy: -208.467235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.467235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.467235 (E_RNA) where: Base-Base interactions energy: -63.378 where: short stacking energy: -54.036 Base-Backbone interact. energy: 0.099 local terms energy: -145.188392 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: 1.621 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -912.604610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.604610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.604610 (E_RNA) where: Base-Base interactions energy: -642.985 where: short stacking energy: -265.637 Base-Backbone interact. energy: 2.993 local terms energy: -272.612687 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -82.833 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -897.678868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.678868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.678868 (E_RNA) where: Base-Base interactions energy: -626.704 where: short stacking energy: -268.942 Base-Backbone interact. energy: -0.115 local terms energy: -270.860313 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -87.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -872.570356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.570356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.570356 (E_RNA) where: Base-Base interactions energy: -602.565 where: short stacking energy: -257.313 Base-Backbone interact. energy: -0.033 local terms energy: -269.971580 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -85.381 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -839.560470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.560470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.560470 (E_RNA) where: Base-Base interactions energy: -587.624 where: short stacking energy: -233.383 Base-Backbone interact. energy: -1.793 local terms energy: -250.143195 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -70.104 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -781.477267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.477267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.477267 (E_RNA) where: Base-Base interactions energy: -538.836 where: short stacking energy: -233.430 Base-Backbone interact. energy: -0.810 local terms energy: -241.831359 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -67.213 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -715.891592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.891592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.891592 (E_RNA) where: Base-Base interactions energy: -487.976 where: short stacking energy: -212.082 Base-Backbone interact. energy: 0.256 local terms energy: -228.171183 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -63.593 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -609.933916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.933916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933916 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.579 local terms energy: -212.100954 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -53.465 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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -535.262257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.262257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.262257 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -144.909 Base-Backbone interact. energy: 0.146 local terms energy: -198.161665 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -35.573 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -372.386626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.386626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.386626 (E_RNA) where: Base-Base interactions energy: -183.988 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.442 local terms energy: -187.956683 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -36.387 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -241.190954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.190954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.190954 (E_RNA) where: Base-Base interactions energy: -85.384 where: short stacking energy: -66.278 Base-Backbone interact. energy: 0.509 local terms energy: -156.315952 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -19.345 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -914.355909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.355909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.355909 (E_RNA) where: Base-Base interactions energy: -632.684 where: short stacking energy: -269.098 Base-Backbone interact. energy: -0.408 local terms energy: -281.264053 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -85.427 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -892.412873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.412873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.412873 (E_RNA) where: Base-Base interactions energy: -616.013 where: short stacking energy: -257.907 Base-Backbone interact. energy: -0.442 local terms energy: -275.957993 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -41.523 tors. eta vs tors. theta energy: -80.674 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -870.708951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.708951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.708951 (E_RNA) where: Base-Base interactions energy: -597.814 where: short stacking energy: -245.129 Base-Backbone interact. energy: 0.129 local terms energy: -273.023376 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -833.154417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.154417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.154417 (E_RNA) where: Base-Base interactions energy: -567.595 where: short stacking energy: -229.671 Base-Backbone interact. energy: -0.750 local terms energy: -264.808903 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -75.177 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -742.305985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.305985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.305985 (E_RNA) where: Base-Base interactions energy: -522.769 where: short stacking energy: -227.457 Base-Backbone interact. energy: -0.226 local terms energy: -219.311274 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -61.631 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -736.387575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.387575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.387575 (E_RNA) where: Base-Base interactions energy: -496.934 where: short stacking energy: -212.145 Base-Backbone interact. energy: -0.602 local terms energy: -238.851999 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -70.029 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -637.987061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.987061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.987061 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -192.870 Base-Backbone interact. energy: -0.872 local terms energy: -224.599125 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.056 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -543.322139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.322139 (E_RNA) where: Base-Base interactions energy: -345.060 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.274 local terms energy: -197.987636 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -377.130053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.130053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.130053 (E_RNA) where: Base-Base interactions energy: -223.622 where: short stacking energy: -96.046 Base-Backbone interact. energy: -1.046 local terms energy: -152.461657 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -10.312 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -218.859642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.859642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.859642 (E_RNA) where: Base-Base interactions energy: -81.865 where: short stacking energy: -59.796 Base-Backbone interact. energy: -1.870 local terms energy: -135.125271 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -1.795 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -919.362193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.362193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.362193 (E_RNA) where: Base-Base interactions energy: -634.880 where: short stacking energy: -280.443 Base-Backbone interact. energy: 0.263 local terms energy: -284.745511 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -896.614783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.614783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.614783 (E_RNA) where: Base-Base interactions energy: -633.982 where: short stacking energy: -250.059 Base-Backbone interact. energy: 1.236 local terms energy: -263.868976 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -841.667954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.667954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.667954 (E_RNA) where: Base-Base interactions energy: -574.382 where: short stacking energy: -238.369 Base-Backbone interact. energy: -0.225 local terms energy: -267.060927 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -79.787 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -860.725835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.725835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.725835 (E_RNA) where: Base-Base interactions energy: -593.957 where: short stacking energy: -252.773 Base-Backbone interact. energy: -1.010 local terms energy: -265.759122 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -716.303296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.303296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.303296 (E_RNA) where: Base-Base interactions energy: -474.388 where: short stacking energy: -215.816 Base-Backbone interact. energy: -0.230 local terms energy: -241.685888 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -72.540 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: 97 Temperature: 1.150000 Total energy: -771.947575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.947575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.947575 (E_RNA) where: Base-Base interactions energy: -539.231 where: short stacking energy: -226.495 Base-Backbone interact. energy: -0.877 local terms energy: -231.838911 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -69.737 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -655.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.212729 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -196.842 Base-Backbone interact. energy: 0.767 local terms energy: -231.928209 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -64.377 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -485.379693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.379693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.379693 (E_RNA) where: Base-Base interactions energy: -304.606 where: short stacking energy: -128.843 Base-Backbone interact. energy: 0.266 local terms energy: -181.040317 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -24.977 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -425.735115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.735115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.735115 (E_RNA) where: Base-Base interactions energy: -240.120 where: short stacking energy: -133.116 Base-Backbone interact. energy: 1.809 local terms energy: -187.424360 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -25.797 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -211.736223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736223 (E_RNA) where: Base-Base interactions energy: -67.764 where: short stacking energy: -63.631 Base-Backbone interact. energy: -1.865 local terms energy: -142.107141 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: 5.191 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -906.161569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.161569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.161569 (E_RNA) where: Base-Base interactions energy: -632.683 where: short stacking energy: -262.840 Base-Backbone interact. energy: -0.525 local terms energy: -272.953950 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -80.394 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -911.991642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.991642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.991642 (E_RNA) where: Base-Base interactions energy: -634.224 where: short stacking energy: -270.321 Base-Backbone interact. energy: -0.025 local terms energy: -277.741988 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -83.268 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -827.945725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.945725 (E_RNA) where: Base-Base interactions energy: -579.770 where: short stacking energy: -235.507 Base-Backbone interact. energy: -2.397 local terms energy: -245.778957 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -841.517662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.517662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.517662 (E_RNA) where: Base-Base interactions energy: -584.174 where: short stacking energy: -250.718 Base-Backbone interact. energy: -0.296 local terms energy: -257.047550 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -80.811 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -763.649812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.649812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.649812 (E_RNA) where: Base-Base interactions energy: -521.748 where: short stacking energy: -235.341 Base-Backbone interact. energy: -1.403 local terms energy: -240.499142 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -73.708 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -704.571157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.571157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.571157 (E_RNA) where: Base-Base interactions energy: -479.883 where: short stacking energy: -204.334 Base-Backbone interact. energy: -0.702 local terms energy: -223.986192 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -57.715 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -662.670065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.670065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.670065 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -203.215 Base-Backbone interact. energy: -1.244 local terms energy: -226.315541 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -60.408 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -512.078970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078970 (E_RNA) where: Base-Base interactions energy: -349.113 where: short stacking energy: -159.228 Base-Backbone interact. energy: 4.126 local terms energy: -167.091850 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -32.514 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -427.314060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.314060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.314060 (E_RNA) where: Base-Base interactions energy: -254.573 where: short stacking energy: -135.691 Base-Backbone interact. energy: -1.546 local terms energy: -171.194777 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -29.603 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -224.555428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.555428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.555428 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.027 local terms energy: -150.084095 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -28.840 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -916.512607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.512607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.512607 (E_RNA) where: Base-Base interactions energy: -629.997 where: short stacking energy: -265.332 Base-Backbone interact. energy: -0.139 local terms energy: -286.377224 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -85.816 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -907.864285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.864285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.864285 (E_RNA) where: Base-Base interactions energy: -633.725 where: short stacking energy: -252.904 Base-Backbone interact. energy: -0.926 local terms energy: -273.212697 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -83.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -850.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.451346 (E_RNA) where: Base-Base interactions energy: -598.683 where: short stacking energy: -237.776 Base-Backbone interact. energy: -0.649 local terms energy: -251.118830 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -68.106 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -852.183296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.183296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.183296 (E_RNA) where: Base-Base interactions energy: -587.896 where: short stacking energy: -262.556 Base-Backbone interact. energy: -0.058 local terms energy: -264.228957 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -89.207 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -790.932244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.932244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.932244 (E_RNA) where: Base-Base interactions energy: -528.220 where: short stacking energy: -221.667 Base-Backbone interact. energy: -0.310 local terms energy: -262.402403 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -74.280 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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -716.404647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.404647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.404647 (E_RNA) where: Base-Base interactions energy: -481.750 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.615 local terms energy: -234.039362 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -57.776 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -658.413770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.413770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.413770 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -185.056 Base-Backbone interact. energy: -0.662 local terms energy: -233.824778 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -534.117192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117192 (E_RNA) where: Base-Base interactions energy: -343.504 where: short stacking energy: -161.195 Base-Backbone interact. energy: -1.413 local terms energy: -189.199879 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -36.167 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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -401.627084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.627084 (E_RNA) where: Base-Base interactions energy: -227.559 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.648 local terms energy: -173.420147 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -25.795 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: 99 Temperature: 1.350000 Total energy: -210.190851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.190851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.190851 (E_RNA) where: Base-Base interactions energy: -67.217 where: short stacking energy: -60.318 Base-Backbone interact. energy: 0.878 local terms energy: -143.852376 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -6.245 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -910.178717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.178717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.178717 (E_RNA) where: Base-Base interactions energy: -623.306 where: short stacking energy: -270.275 Base-Backbone interact. energy: -0.016 local terms energy: -286.856990 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -86.219 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: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -899.654604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.654604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.654604 (E_RNA) where: Base-Base interactions energy: -614.183 where: short stacking energy: -272.632 Base-Backbone interact. energy: 0.995 local terms energy: -286.467049 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -84.767 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: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -850.839873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.839873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.839873 (E_RNA) where: Base-Base interactions energy: -604.057 where: short stacking energy: -242.746 Base-Backbone interact. energy: -0.594 local terms energy: -246.188882 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -66.730 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -818.293843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.293843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.293843 (E_RNA) where: Base-Base interactions energy: -553.037 where: short stacking energy: -233.761 Base-Backbone interact. energy: 0.782 local terms energy: -266.038288 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -72.289 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -802.410754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.410754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.410754 (E_RNA) where: Base-Base interactions energy: -545.469 where: short stacking energy: -230.371 Base-Backbone interact. energy: -0.478 local terms energy: -256.463237 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -72.079 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -719.331652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.331652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.331652 (E_RNA) where: Base-Base interactions energy: -487.595 where: short stacking energy: -197.299 Base-Backbone interact. energy: -1.331 local terms energy: -230.405763 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -52.230 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -674.970941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.970941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.970941 (E_RNA) where: Base-Base interactions energy: -446.491 where: short stacking energy: -204.147 Base-Backbone interact. energy: -0.840 local terms energy: -227.639972 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -527.601686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.601686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.601686 (E_RNA) where: Base-Base interactions energy: -323.049 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.717 local terms energy: -203.835612 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -36.046 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: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -407.844432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.844432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.844432 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -121.353 Base-Backbone interact. energy: 1.671 local terms energy: -172.256000 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -12.931 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -213.743644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.743644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.743644 (E_RNA) where: Base-Base interactions energy: -76.123 where: short stacking energy: -62.593 Base-Backbone interact. energy: 2.993 local terms energy: -140.613447 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -1.640 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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -905.001655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.001655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.001655 (E_RNA) where: Base-Base interactions energy: -626.921 where: short stacking energy: -261.266 Base-Backbone interact. energy: -0.019 local terms energy: -278.061170 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -85.982 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: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -867.699842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.699842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.699842 (E_RNA) where: Base-Base interactions energy: -603.047 where: short stacking energy: -243.879 Base-Backbone interact. energy: 0.163 local terms energy: -264.815487 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -74.061 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -874.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.590303 (E_RNA) where: Base-Base interactions energy: -586.709 where: short stacking energy: -238.404 Base-Backbone interact. energy: -0.880 local terms energy: -287.000828 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -808.979156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.979156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.979156 (E_RNA) where: Base-Base interactions energy: -570.946 where: short stacking energy: -235.615 Base-Backbone interact. energy: -0.119 local terms energy: -237.914417 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -72.570 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -797.489109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.489109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.489109 (E_RNA) where: Base-Base interactions energy: -556.460 where: short stacking energy: -239.770 Base-Backbone interact. energy: 0.386 local terms energy: -241.414675 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -73.813 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -727.081005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.081005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.081005 (E_RNA) where: Base-Base interactions energy: -503.696 where: short stacking energy: -217.451 Base-Backbone interact. energy: 2.766 local terms energy: -226.151312 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -61.894 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -653.338862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.338862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.338862 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -186.475 Base-Backbone interact. energy: -0.063 local terms energy: -229.502967 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -56.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -544.835868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.835868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.835868 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.958 local terms energy: -182.505657 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -18.939 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -400.327834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.327834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.327834 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -124.978 Base-Backbone interact. energy: -1.925 local terms energy: -165.728400 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -19.673 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -254.022193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.022193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.022193 (E_RNA) where: Base-Base interactions energy: -96.026 where: short stacking energy: -83.074 Base-Backbone interact. energy: -1.362 local terms energy: -156.634081 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -19.055 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -907.732900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.732900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.732900 (E_RNA) where: Base-Base interactions energy: -626.192 where: short stacking energy: -259.926 Base-Backbone interact. energy: -0.280 local terms energy: -281.260570 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -80.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -863.266614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.266614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.266614 (E_RNA) where: Base-Base interactions energy: -592.459 where: short stacking energy: -240.398 Base-Backbone interact. energy: -0.148 local terms energy: -270.659950 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -76.706 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -859.443544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.443544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.443544 (E_RNA) where: Base-Base interactions energy: -597.554 where: short stacking energy: -244.475 Base-Backbone interact. energy: -1.027 local terms energy: -260.861963 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -82.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -831.145818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.145818 (E_RNA) where: Base-Base interactions energy: -571.700 where: short stacking energy: -249.237 Base-Backbone interact. energy: -0.146 local terms energy: -259.300209 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -765.370320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.370320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.370320 (E_RNA) where: Base-Base interactions energy: -535.014 where: short stacking energy: -222.792 Base-Backbone interact. energy: -1.006 local terms energy: -229.349965 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -71.587 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -704.190417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.190417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.190417 (E_RNA) where: Base-Base interactions energy: -479.986 where: short stacking energy: -195.392 Base-Backbone interact. energy: -2.258 local terms energy: -221.946311 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -664.386414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.386414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.386414 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -190.485 Base-Backbone interact. energy: -0.596 local terms energy: -224.637513 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -553.455423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455423 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.380 local terms energy: -194.086402 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -42.272 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -410.073649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.073649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.073649 (E_RNA) where: Base-Base interactions energy: -240.882 where: short stacking energy: -123.704 Base-Backbone interact. energy: -1.189 local terms energy: -168.003210 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -24.890 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: 102 Temperature: 1.350000 Total energy: -204.965120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.965120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965120 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -61.937 Base-Backbone interact. energy: -1.421 local terms energy: -135.612751 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: 2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -918.031853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.031853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.031853 (E_RNA) where: Base-Base interactions energy: -623.985 where: short stacking energy: -262.516 Base-Backbone interact. energy: -0.663 local terms energy: -293.384182 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -84.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -857.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.281566 (E_RNA) where: Base-Base interactions energy: -598.870 where: short stacking energy: -243.941 Base-Backbone interact. energy: -0.538 local terms energy: -257.873348 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -71.866 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -864.108964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.108964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.108964 (E_RNA) where: Base-Base interactions energy: -614.320 where: short stacking energy: -245.317 Base-Backbone interact. energy: -0.977 local terms energy: -248.811717 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -71.588 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -848.262087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.262087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.262087 (E_RNA) where: Base-Base interactions energy: -573.671 where: short stacking energy: -253.650 Base-Backbone interact. energy: -0.035 local terms energy: -274.555957 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -81.813 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -778.688796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.688796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.688796 (E_RNA) where: Base-Base interactions energy: -534.116 where: short stacking energy: -232.366 Base-Backbone interact. energy: 0.067 local terms energy: -244.639693 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -73.801 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -711.080934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.080934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.080934 (E_RNA) where: Base-Base interactions energy: -486.996 where: short stacking energy: -201.901 Base-Backbone interact. energy: -0.443 local terms energy: -223.641952 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -61.972 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -694.757498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.757498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.757498 (E_RNA) where: Base-Base interactions energy: -458.280 where: short stacking energy: -205.567 Base-Backbone interact. energy: 0.913 local terms energy: -237.390846 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -576.060251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060251 (E_RNA) where: Base-Base interactions energy: -360.356 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.861 local terms energy: -214.843773 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -43.256 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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -417.518949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.518949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.518949 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -138.972 Base-Backbone interact. energy: 0.720 local terms energy: -164.735380 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -216.968312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.968312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.968312 (E_RNA) where: Base-Base interactions energy: -76.503 where: short stacking energy: -49.668 Base-Backbone interact. energy: 0.080 local terms energy: -140.545661 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: 8.463 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -911.389978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.389978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.389978 (E_RNA) where: Base-Base interactions energy: -637.275 where: short stacking energy: -274.208 Base-Backbone interact. energy: -0.110 local terms energy: -274.004361 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -83.129 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: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -866.166633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.166633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.166633 (E_RNA) where: Base-Base interactions energy: -611.255 where: short stacking energy: -250.624 Base-Backbone interact. energy: -2.265 local terms energy: -252.647341 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -71.963 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -855.331008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.331008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.331008 (E_RNA) where: Base-Base interactions energy: -602.554 where: short stacking energy: -265.534 Base-Backbone interact. energy: -0.382 local terms energy: -252.394976 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -819.217830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.217830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.217830 (E_RNA) where: Base-Base interactions energy: -563.932 where: short stacking energy: -241.460 Base-Backbone interact. energy: -0.487 local terms energy: -254.798598 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -72.740 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -802.652382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.652382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.652382 (E_RNA) where: Base-Base interactions energy: -556.020 where: short stacking energy: -233.420 Base-Backbone interact. energy: -0.648 local terms energy: -245.983834 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -79.583 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -721.689760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.689760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.689760 (E_RNA) where: Base-Base interactions energy: -485.280 where: short stacking energy: -210.405 Base-Backbone interact. energy: -1.226 local terms energy: -235.183397 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -59.435 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -655.762149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.762149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.762149 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -175.642 Base-Backbone interact. energy: -1.057 local terms energy: -227.574981 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -536.825923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.825923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.825923 (E_RNA) where: Base-Base interactions energy: -345.219 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.614 local terms energy: -190.992865 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -33.502 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -466.162180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.162180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.162180 (E_RNA) where: Base-Base interactions energy: -266.730 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.533 local terms energy: -198.899073 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -223.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.383923 (E_RNA) where: Base-Base interactions energy: -83.164 where: short stacking energy: -59.614 Base-Backbone interact. energy: 2.400 local terms energy: -142.620574 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: 2.781 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -909.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.244078 (E_RNA) where: Base-Base interactions energy: -621.444 where: short stacking energy: -260.649 Base-Backbone interact. energy: 0.323 local terms energy: -288.123855 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -86.254 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -859.403801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.403801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.403801 (E_RNA) where: Base-Base interactions energy: -585.010 where: short stacking energy: -260.927 Base-Backbone interact. energy: -1.024 local terms energy: -273.369793 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -77.960 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: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -837.407038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.407038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.407038 (E_RNA) where: Base-Base interactions energy: -582.905 where: short stacking energy: -238.925 Base-Backbone interact. energy: -0.590 local terms energy: -253.911618 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -76.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -810.936415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.936415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.936415 (E_RNA) where: Base-Base interactions energy: -559.121 where: short stacking energy: -248.804 Base-Backbone interact. energy: 1.010 local terms energy: -252.825394 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -80.769 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -786.104948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.104948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.104948 (E_RNA) where: Base-Base interactions energy: -547.673 where: short stacking energy: -215.002 Base-Backbone interact. energy: -0.043 local terms energy: -238.389017 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -66.163 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -709.578556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.578556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.578556 (E_RNA) where: Base-Base interactions energy: -489.751 where: short stacking energy: -207.196 Base-Backbone interact. energy: -0.396 local terms energy: -219.431522 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -55.887 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -656.800049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.800049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.800049 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -194.844 Base-Backbone interact. energy: 1.386 local terms energy: -215.240195 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -492.711118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.711118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.711118 (E_RNA) where: Base-Base interactions energy: -299.364 where: short stacking energy: -141.935 Base-Backbone interact. energy: -0.681 local terms energy: -192.665899 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -21.423 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -460.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.831719 (E_RNA) where: Base-Base interactions energy: -295.451 where: short stacking energy: -122.592 Base-Backbone interact. energy: 5.092 local terms energy: -170.473199 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -209.967565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.967565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.967565 (E_RNA) where: Base-Base interactions energy: -66.951 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.405 local terms energy: -142.611661 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: 3.590 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: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -882.854208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.854208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.854208 (E_RNA) where: Base-Base interactions energy: -604.405 where: short stacking energy: -263.295 Base-Backbone interact. energy: -0.447 local terms energy: -278.001997 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -84.106 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -897.819161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.819161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.819161 (E_RNA) where: Base-Base interactions energy: -622.186 where: short stacking energy: -263.102 Base-Backbone interact. energy: -0.195 local terms energy: -275.438077 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -78.490 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -844.792758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.792758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.792758 (E_RNA) where: Base-Base interactions energy: -588.204 where: short stacking energy: -238.479 Base-Backbone interact. energy: -1.877 local terms energy: -254.712115 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -73.036 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -810.136756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.136756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.136756 (E_RNA) where: Base-Base interactions energy: -565.031 where: short stacking energy: -238.565 Base-Backbone interact. energy: -0.744 local terms energy: -244.361029 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -70.114 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -753.094931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.094931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.094931 (E_RNA) where: Base-Base interactions energy: -500.513 where: short stacking energy: -203.330 Base-Backbone interact. energy: -1.700 local terms energy: -250.882006 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -731.101600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.101600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.101600 (E_RNA) where: Base-Base interactions energy: -485.220 where: short stacking energy: -214.299 Base-Backbone interact. energy: -0.177 local terms energy: -245.704436 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -683.452843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.452843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.452843 (E_RNA) where: Base-Base interactions energy: -465.493 where: short stacking energy: -190.801 Base-Backbone interact. energy: -0.307 local terms energy: -217.652575 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -503.140219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.140219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.140219 (E_RNA) where: Base-Base interactions energy: -299.698 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.389 local terms energy: -203.053396 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -40.956 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -456.714831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.714831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.714831 (E_RNA) where: Base-Base interactions energy: -279.955 where: short stacking energy: -118.851 Base-Backbone interact. energy: 0.003 local terms energy: -176.762788 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -18.113 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -207.445127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.445127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.445127 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -48.545 Base-Backbone interact. energy: 0.701 local terms energy: -146.493191 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -1.709 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -880.501134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.501134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.501134 (E_RNA) where: Base-Base interactions energy: -596.113 where: short stacking energy: -259.253 Base-Backbone interact. energy: -0.872 local terms energy: -283.516543 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -80.363 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -873.432323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.432323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.432323 (E_RNA) where: Base-Base interactions energy: -594.874 where: short stacking energy: -259.274 Base-Backbone interact. energy: 0.661 local terms energy: -279.219638 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -83.825 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: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -860.202256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.202256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.202256 (E_RNA) where: Base-Base interactions energy: -597.490 where: short stacking energy: -252.810 Base-Backbone interact. energy: -0.265 local terms energy: -262.447346 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -833.259032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.259032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.259032 (E_RNA) where: Base-Base interactions energy: -577.511 where: short stacking energy: -251.647 Base-Backbone interact. energy: -0.445 local terms energy: -255.303356 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -80.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -739.255383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.255383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.255383 (E_RNA) where: Base-Base interactions energy: -494.031 where: short stacking energy: -207.920 Base-Backbone interact. energy: 0.106 local terms energy: -245.329429 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -56.633 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -742.343457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.343457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.343457 (E_RNA) where: Base-Base interactions energy: -501.956 where: short stacking energy: -213.588 Base-Backbone interact. energy: -0.367 local terms energy: -240.020692 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -703.947357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.947357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.947357 (E_RNA) where: Base-Base interactions energy: -475.660 where: short stacking energy: -199.772 Base-Backbone interact. energy: 0.158 local terms energy: -228.445427 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -58.302 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -505.969059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.969059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969059 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -138.999 Base-Backbone interact. energy: -0.354 local terms energy: -195.109562 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -31.470 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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -540.048616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.048616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048616 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.694 local terms energy: -186.815261 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -32.795 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: 107 Temperature: 1.350000 Total energy: -214.536325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.536325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.536325 (E_RNA) where: Base-Base interactions energy: -82.394 where: short stacking energy: -60.643 Base-Backbone interact. energy: -1.220 local terms energy: -130.922787 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: 12.280 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -891.397820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.397820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.397820 (E_RNA) where: Base-Base interactions energy: -612.583 where: short stacking energy: -272.604 Base-Backbone interact. energy: -0.606 local terms energy: -278.208866 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -79.299 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -865.621855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.621855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.621855 (E_RNA) where: Base-Base interactions energy: -592.401 where: short stacking energy: -255.126 Base-Backbone interact. energy: -0.902 local terms energy: -272.318548 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -83.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -852.902815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.902815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.902815 (E_RNA) where: Base-Base interactions energy: -596.984 where: short stacking energy: -238.901 Base-Backbone interact. energy: -1.149 local terms energy: -254.769478 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -70.912 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -828.532215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.532215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.532215 (E_RNA) where: Base-Base interactions energy: -567.207 where: short stacking energy: -240.726 Base-Backbone interact. energy: -1.020 local terms energy: -260.304509 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -68.771 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: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -750.647677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.647677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.647677 (E_RNA) where: Base-Base interactions energy: -525.618 where: short stacking energy: -226.291 Base-Backbone interact. energy: 3.276 local terms energy: -228.305187 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -70.390 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -699.619110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.619110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.619110 (E_RNA) where: Base-Base interactions energy: -473.248 where: short stacking energy: -190.570 Base-Backbone interact. energy: 0.557 local terms energy: -226.928241 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -58.423 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -692.807820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.807820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.807820 (E_RNA) where: Base-Base interactions energy: -453.494 where: short stacking energy: -192.606 Base-Backbone interact. energy: 0.776 local terms energy: -240.090093 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -62.271 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -494.694773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.694773 (E_RNA) where: Base-Base interactions energy: -287.391 where: short stacking energy: -156.775 Base-Backbone interact. energy: -1.801 local terms energy: -205.503053 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -39.697 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -551.691975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.691975 (E_RNA) where: Base-Base interactions energy: -346.738 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.839 local terms energy: -204.115300 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -31.126 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -249.711120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.711120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.711120 (E_RNA) where: Base-Base interactions energy: -93.606 where: short stacking energy: -81.958 Base-Backbone interact. energy: 1.948 local terms energy: -158.053254 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -16.808 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -896.486323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.486323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.486323 (E_RNA) where: Base-Base interactions energy: -608.825 where: short stacking energy: -265.886 Base-Backbone interact. energy: -0.140 local terms energy: -287.520717 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -83.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -867.505643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.505643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.505643 (E_RNA) where: Base-Base interactions energy: -610.614 where: short stacking energy: -255.635 Base-Backbone interact. energy: 2.353 local terms energy: -259.244068 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -63.515 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -73.113 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: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -868.519435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.519435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.519435 (E_RNA) where: Base-Base interactions energy: -597.283 where: short stacking energy: -232.704 Base-Backbone interact. energy: 0.418 local terms energy: -271.654669 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -79.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -842.512400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.512400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.512400 (E_RNA) where: Base-Base interactions energy: -574.379 where: short stacking energy: -231.598 Base-Backbone interact. energy: -0.913 local terms energy: -267.221268 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -78.363 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -739.952655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.952655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.952655 (E_RNA) where: Base-Base interactions energy: -521.920 where: short stacking energy: -211.504 Base-Backbone interact. energy: 0.478 local terms energy: -218.511260 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -753.094100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.094100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.094100 (E_RNA) where: Base-Base interactions energy: -507.483 where: short stacking energy: -220.674 Base-Backbone interact. energy: -0.853 local terms energy: -244.758909 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -73.210 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -661.173898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.173898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.173898 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -179.484 Base-Backbone interact. energy: -0.283 local terms energy: -230.788186 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -569.960061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960061 (E_RNA) where: Base-Base interactions energy: -362.962 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.575 local terms energy: -206.422711 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -32.647 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -459.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.167176 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -113.893 Base-Backbone interact. energy: 3.633 local terms energy: -195.388677 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -223.013377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.013377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.013377 (E_RNA) where: Base-Base interactions energy: -75.199 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.182 local terms energy: -147.631980 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -8.562 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -907.655330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.655330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.655330 (E_RNA) where: Base-Base interactions energy: -618.526 where: short stacking energy: -273.282 Base-Backbone interact. energy: -0.788 local terms energy: -288.341401 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -87.440 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -871.663617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.663617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.663617 (E_RNA) where: Base-Base interactions energy: -593.992 where: short stacking energy: -245.062 Base-Backbone interact. energy: 1.742 local terms energy: -279.414043 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -831.319029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.319029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.319029 (E_RNA) where: Base-Base interactions energy: -566.906 where: short stacking energy: -238.240 Base-Backbone interact. energy: -1.505 local terms energy: -262.907835 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -78.806 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -844.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.708580 (E_RNA) where: Base-Base interactions energy: -581.233 where: short stacking energy: -243.465 Base-Backbone interact. energy: -1.138 local terms energy: -262.337281 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -75.787 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -743.625315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.625315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.625315 (E_RNA) where: Base-Base interactions energy: -491.550 where: short stacking energy: -220.324 Base-Backbone interact. energy: -0.080 local terms energy: -251.995086 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -72.398 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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -747.578134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.578134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.578134 (E_RNA) where: Base-Base interactions energy: -510.377 where: short stacking energy: -205.786 Base-Backbone interact. energy: -1.158 local terms energy: -236.042972 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -673.615695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.615695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.615695 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.441 local terms energy: -231.551551 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -60.849 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -573.093615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.093615 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -159.829 Base-Backbone interact. energy: -1.038 local terms energy: -197.160397 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -29.807 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: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -494.837182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.837182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.837182 (E_RNA) where: Base-Base interactions energy: -304.011 where: short stacking energy: -146.750 Base-Backbone interact. energy: 0.796 local terms energy: -191.622083 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -38.475 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -214.225941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.225941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.225941 (E_RNA) where: Base-Base interactions energy: -78.921 where: short stacking energy: -56.595 Base-Backbone interact. energy: 3.772 local terms energy: -139.076974 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -2.921 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -893.340217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.340217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.340217 (E_RNA) where: Base-Base interactions energy: -621.117 where: short stacking energy: -274.887 Base-Backbone interact. energy: 1.969 local terms energy: -274.192962 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -83.821 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -870.903702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.903702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.903702 (E_RNA) where: Base-Base interactions energy: -600.666 where: short stacking energy: -265.553 Base-Backbone interact. energy: -0.287 local terms energy: -269.950422 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -77.600 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -836.692022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.692022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.692022 (E_RNA) where: Base-Base interactions energy: -577.891 where: short stacking energy: -238.991 Base-Backbone interact. energy: -0.762 local terms energy: -258.038192 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -71.796 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -832.927734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.927734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.927734 (E_RNA) where: Base-Base interactions energy: -571.186 where: short stacking energy: -242.484 Base-Backbone interact. energy: -0.911 local terms energy: -260.830314 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -73.420 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -767.534018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.534018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.534018 (E_RNA) where: Base-Base interactions energy: -505.071 where: short stacking energy: -217.373 Base-Backbone interact. energy: -2.493 local terms energy: -259.970027 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -739.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.519199 (E_RNA) where: Base-Base interactions energy: -500.470 where: short stacking energy: -210.768 Base-Backbone interact. energy: 1.781 local terms energy: -240.830604 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -54.345 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -70.797 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -666.872547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.872547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.872547 (E_RNA) where: Base-Base interactions energy: -446.391 where: short stacking energy: -196.160 Base-Backbone interact. energy: 0.262 local terms energy: -220.743215 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -62.052 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -597.904101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.904101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.904101 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -174.384 Base-Backbone interact. energy: 0.245 local terms energy: -203.707555 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -397.649118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.649118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.649118 (E_RNA) where: Base-Base interactions energy: -221.184 where: short stacking energy: -112.880 Base-Backbone interact. energy: 0.817 local terms energy: -177.281390 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -204.829320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.829320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.829320 (E_RNA) where: Base-Base interactions energy: -69.550 where: short stacking energy: -60.116 Base-Backbone interact. energy: -1.499 local terms energy: -133.780279 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: 8.493 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -890.744308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.744308 (E_RNA) where: Base-Base interactions energy: -609.121 where: short stacking energy: -241.602 Base-Backbone interact. energy: -0.709 local terms energy: -280.914877 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -76.383 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -867.515045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.515045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.515045 (E_RNA) where: Base-Base interactions energy: -598.657 where: short stacking energy: -251.238 Base-Backbone interact. energy: -0.956 local terms energy: -267.901708 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -834.253411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.253411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.253411 (E_RNA) where: Base-Base interactions energy: -569.535 where: short stacking energy: -248.134 Base-Backbone interact. energy: -0.446 local terms energy: -264.272808 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -81.357 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -836.244129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.244129 (E_RNA) where: Base-Base interactions energy: -579.977 where: short stacking energy: -235.722 Base-Backbone interact. energy: -0.778 local terms energy: -255.489118 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -745.192496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.192496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.192496 (E_RNA) where: Base-Base interactions energy: -503.719 where: short stacking energy: -214.808 Base-Backbone interact. energy: -1.882 local terms energy: -239.590677 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -738.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.003016 (E_RNA) where: Base-Base interactions energy: -504.542 where: short stacking energy: -206.912 Base-Backbone interact. energy: -0.043 local terms energy: -233.418190 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -61.170 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -662.136464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.136464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.136464 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -202.323 Base-Backbone interact. energy: 0.499 local terms energy: -216.962566 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -603.632685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.632685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632685 (E_RNA) where: Base-Base interactions energy: -401.176 where: short stacking energy: -175.392 Base-Backbone interact. energy: -0.328 local terms energy: -202.128618 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -47.639 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -243.655559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655559 (E_RNA) where: Base-Base interactions energy: -82.396 where: short stacking energy: -53.478 Base-Backbone interact. energy: -1.025 local terms energy: -160.234919 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -395.891157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.891157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.891157 (E_RNA) where: Base-Base interactions energy: -221.802 where: short stacking energy: -99.676 Base-Backbone interact. energy: 0.547 local terms energy: -174.636437 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -17.818 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -903.760053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.760053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.760053 (E_RNA) where: Base-Base interactions energy: -630.900 where: short stacking energy: -274.400 Base-Backbone interact. energy: -0.522 local terms energy: -272.338223 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -882.315730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.315730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.315730 (E_RNA) where: Base-Base interactions energy: -612.580 where: short stacking energy: -268.583 Base-Backbone interact. energy: -0.391 local terms energy: -269.344926 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -83.728 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -836.617941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.617941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.617941 (E_RNA) where: Base-Base interactions energy: -569.378 where: short stacking energy: -243.288 Base-Backbone interact. energy: -0.217 local terms energy: -267.022901 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -64.505 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -810.850562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.850562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.850562 (E_RNA) where: Base-Base interactions energy: -573.165 where: short stacking energy: -238.946 Base-Backbone interact. energy: -1.691 local terms energy: -235.994714 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -753.054442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.054442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.054442 (E_RNA) where: Base-Base interactions energy: -517.777 where: short stacking energy: -224.126 Base-Backbone interact. energy: -1.421 local terms energy: -233.855995 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -65.188 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -760.054244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.054244 (E_RNA) where: Base-Base interactions energy: -527.441 where: short stacking energy: -214.685 Base-Backbone interact. energy: 1.690 local terms energy: -234.302938 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -64.771 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -656.055721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.055721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.055721 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -204.907 Base-Backbone interact. energy: -0.294 local terms energy: -219.487716 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -596.477950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477950 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -177.552 Base-Backbone interact. energy: 0.619 local terms energy: -197.887826 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -51.987 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -260.958104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.958104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.958104 (E_RNA) where: Base-Base interactions energy: -133.564 where: short stacking energy: -72.399 Base-Backbone interact. energy: -1.584 local terms energy: -125.810463 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: 4.499 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: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -379.726563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.726563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.726563 (E_RNA) where: Base-Base interactions energy: -235.045 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.792 local terms energy: -143.889641 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -19.611 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: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -910.425321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.425321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.425321 (E_RNA) where: Base-Base interactions energy: -625.513 where: short stacking energy: -265.442 Base-Backbone interact. energy: -1.415 local terms energy: -283.497745 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -83.774 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -867.141877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.141877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.141877 (E_RNA) where: Base-Base interactions energy: -595.118 where: short stacking energy: -253.612 Base-Backbone interact. energy: -1.161 local terms energy: -270.862572 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -77.627 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -840.182893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.182893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.182893 (E_RNA) where: Base-Base interactions energy: -587.177 where: short stacking energy: -239.444 Base-Backbone interact. energy: -0.604 local terms energy: -252.401733 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -68.883 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -828.655475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.655475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.655475 (E_RNA) where: Base-Base interactions energy: -586.997 where: short stacking energy: -249.244 Base-Backbone interact. energy: -0.061 local terms energy: -241.597704 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -77.532 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -744.912728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.912728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.912728 (E_RNA) where: Base-Base interactions energy: -512.961 where: short stacking energy: -218.396 Base-Backbone interact. energy: -0.527 local terms energy: -231.425288 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -65.425 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: 114 Temperature: 1.150000 Total energy: -753.447211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.447211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.447211 (E_RNA) where: Base-Base interactions energy: -528.207 where: short stacking energy: -226.967 Base-Backbone interact. energy: -1.962 local terms energy: -223.278890 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -654.000301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.000301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.000301 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -191.104 Base-Backbone interact. energy: -1.360 local terms energy: -212.129383 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -569.057582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057582 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.046 local terms energy: -187.796809 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -462.899613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.899613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.899613 (E_RNA) where: Base-Base interactions energy: -286.944 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.531 local terms energy: -175.425059 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -26.967 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -226.172442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.172442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172442 (E_RNA) where: Base-Base interactions energy: -76.325 where: short stacking energy: -66.176 Base-Backbone interact. energy: 1.438 local terms energy: -151.285690 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: 1.610 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -900.581024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.581024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.581024 (E_RNA) where: Base-Base interactions energy: -623.054 where: short stacking energy: -262.898 Base-Backbone interact. energy: -1.433 local terms energy: -276.094429 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -79.976 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: 115 Temperature: 0.950000 Total energy: -872.044586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.044586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.044586 (E_RNA) where: Base-Base interactions energy: -600.965 where: short stacking energy: -252.312 Base-Backbone interact. energy: -0.491 local terms energy: -270.588383 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -77.658 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -833.331368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.331368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.331368 (E_RNA) where: Base-Base interactions energy: -568.514 where: short stacking energy: -237.781 Base-Backbone interact. energy: -1.099 local terms energy: -263.717881 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -74.567 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -839.540747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.540747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.540747 (E_RNA) where: Base-Base interactions energy: -577.879 where: short stacking energy: -257.382 Base-Backbone interact. energy: -0.401 local terms energy: -261.261145 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -77.956 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -740.869688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.869688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.869688 (E_RNA) where: Base-Base interactions energy: -508.353 where: short stacking energy: -198.178 Base-Backbone interact. energy: -1.879 local terms energy: -230.637649 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -63.111 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -733.364423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.364423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.364423 (E_RNA) where: Base-Base interactions energy: -498.455 where: short stacking energy: -209.905 Base-Backbone interact. energy: -0.618 local terms energy: -234.290854 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -672.598938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.598938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.598938 (E_RNA) where: Base-Base interactions energy: -446.790 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.905 local terms energy: -224.903319 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -60.674 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -589.031487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.031487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031487 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -171.931 Base-Backbone interact. energy: 0.789 local terms energy: -194.133691 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -39.993 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -455.326834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.326834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.326834 (E_RNA) where: Base-Base interactions energy: -279.145 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.895 local terms energy: -175.286555 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -47.580 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -27.313 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: 115 Temperature: 1.350000 Total energy: -207.349497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.349497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.349497 (E_RNA) where: Base-Base interactions energy: -74.462 where: short stacking energy: -72.265 Base-Backbone interact. energy: -0.266 local terms energy: -132.620993 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: 6.286 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -915.428629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.428629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.428629 (E_RNA) where: Base-Base interactions energy: -644.397 where: short stacking energy: -268.587 Base-Backbone interact. energy: -0.361 local terms energy: -270.670396 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -76.404 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -875.402980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.402980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.402980 (E_RNA) where: Base-Base interactions energy: -595.231 where: short stacking energy: -257.748 Base-Backbone interact. energy: -1.900 local terms energy: -278.271226 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -82.388 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -872.243303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.243303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.243303 (E_RNA) where: Base-Base interactions energy: -601.625 where: short stacking energy: -259.273 Base-Backbone interact. energy: -1.197 local terms energy: -269.421198 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -84.877 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -819.213679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.213679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.213679 (E_RNA) where: Base-Base interactions energy: -562.403 where: short stacking energy: -244.420 Base-Backbone interact. energy: -0.518 local terms energy: -256.292493 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -75.376 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -785.247455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.247455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.247455 (E_RNA) where: Base-Base interactions energy: -550.641 where: short stacking energy: -233.010 Base-Backbone interact. energy: -0.640 local terms energy: -233.965980 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -728.653933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.653933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.653933 (E_RNA) where: Base-Base interactions energy: -493.027 where: short stacking energy: -217.551 Base-Backbone interact. energy: -0.313 local terms energy: -235.314205 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -62.244 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -686.937304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.937304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.937304 (E_RNA) where: Base-Base interactions energy: -458.901 where: short stacking energy: -209.937 Base-Backbone interact. energy: 1.017 local terms energy: -229.053723 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -55.430 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -646.165841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.165841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.165841 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -197.956 Base-Backbone interact. energy: -1.048 local terms energy: -214.047447 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -391.449877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.449877 (E_RNA) where: Base-Base interactions energy: -237.632 where: short stacking energy: -121.894 Base-Backbone interact. energy: -0.257 local terms energy: -153.560094 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -8.795 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: 116 Temperature: 1.350000 Total energy: -225.055861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.055861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.055861 (E_RNA) where: Base-Base interactions energy: -80.624 where: short stacking energy: -50.776 Base-Backbone interact. energy: -2.388 local terms energy: -142.044349 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: 1.263 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -914.185517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.185517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.185517 (E_RNA) where: Base-Base interactions energy: -629.351 where: short stacking energy: -273.907 Base-Backbone interact. energy: 1.267 local terms energy: -286.102031 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -877.536059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.536059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.536059 (E_RNA) where: Base-Base interactions energy: -602.734 where: short stacking energy: -260.389 Base-Backbone interact. energy: -0.329 local terms energy: -274.473382 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -81.524 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -853.795315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.795315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.795315 (E_RNA) where: Base-Base interactions energy: -592.249 where: short stacking energy: -261.625 Base-Backbone interact. energy: -0.198 local terms energy: -261.347685 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -80.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -814.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.054784 (E_RNA) where: Base-Base interactions energy: -554.720 where: short stacking energy: -244.489 Base-Backbone interact. energy: 0.550 local terms energy: -259.885165 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -74.296 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -763.511324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.511324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.511324 (E_RNA) where: Base-Base interactions energy: -530.539 where: short stacking energy: -228.878 Base-Backbone interact. energy: -0.312 local terms energy: -232.659996 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -73.753 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -681.353433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.353433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.353433 (E_RNA) where: Base-Base interactions energy: -446.083 where: short stacking energy: -199.675 Base-Backbone interact. energy: -0.119 local terms energy: -235.151101 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -65.642 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -697.287754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.287754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.287754 (E_RNA) where: Base-Base interactions energy: -491.870 where: short stacking energy: -210.868 Base-Backbone interact. energy: -0.712 local terms energy: -204.705697 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -65.203 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -634.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.992195 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -201.662 Base-Backbone interact. energy: -0.996 local terms energy: -215.327589 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -414.739855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.739855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.739855 (E_RNA) where: Base-Base interactions energy: -249.359 where: short stacking energy: -119.831 Base-Backbone interact. energy: 2.265 local terms energy: -167.645616 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -29.721 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -245.976376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.976376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.976376 (E_RNA) where: Base-Base interactions energy: -115.094 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.120 local terms energy: -130.762568 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: 3.471 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -902.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.582005 (E_RNA) where: Base-Base interactions energy: -628.906 where: short stacking energy: -266.755 Base-Backbone interact. energy: -0.302 local terms energy: -273.374399 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -80.202 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -870.414233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.414233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.414233 (E_RNA) where: Base-Base interactions energy: -603.839 where: short stacking energy: -262.313 Base-Backbone interact. energy: -0.040 local terms energy: -266.535469 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -81.604 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: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -844.721972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.721972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.721972 (E_RNA) where: Base-Base interactions energy: -585.388 where: short stacking energy: -258.978 Base-Backbone interact. energy: -0.333 local terms energy: -259.000206 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -79.021 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -825.345211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.345211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.345211 (E_RNA) where: Base-Base interactions energy: -584.259 where: short stacking energy: -246.943 Base-Backbone interact. energy: -0.226 local terms energy: -240.860114 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -75.063 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -745.208519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.208519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.208519 (E_RNA) where: Base-Base interactions energy: -507.791 where: short stacking energy: -220.090 Base-Backbone interact. energy: -0.843 local terms energy: -236.574556 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -60.780 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -675.224984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.224984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.224984 (E_RNA) where: Base-Base interactions energy: -454.136 where: short stacking energy: -206.818 Base-Backbone interact. energy: -0.361 local terms energy: -220.727288 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -56.594 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -632.750353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.750353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.750353 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -186.650 Base-Backbone interact. energy: -0.575 local terms energy: -215.530787 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -649.966098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.966098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.966098 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -167.582 Base-Backbone interact. energy: -1.046 local terms energy: -217.395625 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -54.678 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -425.148148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.148148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.148148 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -102.862 Base-Backbone interact. energy: 0.058 local terms energy: -190.392447 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -226.815398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.815398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.815398 (E_RNA) where: Base-Base interactions energy: -90.170 where: short stacking energy: -50.889 Base-Backbone interact. energy: 1.608 local terms energy: -138.253079 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: 5.946 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -890.521696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.521696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.521696 (E_RNA) where: Base-Base interactions energy: -614.913 where: short stacking energy: -272.959 Base-Backbone interact. energy: -0.699 local terms energy: -274.908984 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -82.019 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -884.176624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.176624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.176624 (E_RNA) where: Base-Base interactions energy: -611.087 where: short stacking energy: -244.261 Base-Backbone interact. energy: 0.514 local terms energy: -273.604005 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -72.239 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -844.235138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.235138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.235138 (E_RNA) where: Base-Base interactions energy: -577.642 where: short stacking energy: -233.475 Base-Backbone interact. energy: -1.005 local terms energy: -265.587559 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -83.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -807.854173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.854173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.854173 (E_RNA) where: Base-Base interactions energy: -554.385 where: short stacking energy: -225.133 Base-Backbone interact. energy: -0.862 local terms energy: -252.606904 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -67.371 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -736.519936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.519936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.519936 (E_RNA) where: Base-Base interactions energy: -507.720 where: short stacking energy: -211.319 Base-Backbone interact. energy: 5.359 local terms energy: -234.158970 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -683.662034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.662034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.662034 (E_RNA) where: Base-Base interactions energy: -446.386 where: short stacking energy: -192.531 Base-Backbone interact. energy: -0.202 local terms energy: -237.073527 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -57.428 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -671.530600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.530600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.530600 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -192.431 Base-Backbone interact. energy: -0.912 local terms energy: -235.554850 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -584.572445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572445 (E_RNA) where: Base-Base interactions energy: -378.648 where: short stacking energy: -159.816 Base-Backbone interact. energy: -1.646 local terms energy: -204.279038 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -437.079350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.079350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.079350 (E_RNA) where: Base-Base interactions energy: -249.800 where: short stacking energy: -128.981 Base-Backbone interact. energy: -1.345 local terms energy: -185.934234 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -24.264 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -228.533829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.533829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.533829 (E_RNA) where: Base-Base interactions energy: -97.470 where: short stacking energy: -66.974 Base-Backbone interact. energy: -1.627 local terms energy: -129.436355 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: 11.411 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -889.767269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.767269 (E_RNA) where: Base-Base interactions energy: -611.811 where: short stacking energy: -260.105 Base-Backbone interact. energy: 0.045 local terms energy: -278.001546 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -75.401 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: 120 Temperature: 0.950000 Total energy: -890.802186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.802186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.802186 (E_RNA) where: Base-Base interactions energy: -617.236 where: short stacking energy: -266.400 Base-Backbone interact. energy: -0.582 local terms energy: -272.984797 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -83.164 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -813.423448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.423448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.423448 (E_RNA) where: Base-Base interactions energy: -555.014 where: short stacking energy: -234.135 Base-Backbone interact. energy: 2.053 local terms energy: -260.462228 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -72.747 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -831.072059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.072059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.072059 (E_RNA) where: Base-Base interactions energy: -588.961 where: short stacking energy: -240.826 Base-Backbone interact. energy: 0.248 local terms energy: -242.358734 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -76.825 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: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -735.649239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.649239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.649239 (E_RNA) where: Base-Base interactions energy: -493.419 where: short stacking energy: -207.247 Base-Backbone interact. energy: -0.836 local terms energy: -241.394817 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -64.786 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: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -695.033019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.033019 (E_RNA) where: Base-Base interactions energy: -473.889 where: short stacking energy: -212.436 Base-Backbone interact. energy: -0.787 local terms energy: -220.357325 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -638.540905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.540905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.540905 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -179.606 Base-Backbone interact. energy: 0.247 local terms energy: -198.610317 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -47.628 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -594.707475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707475 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -172.339 Base-Backbone interact. energy: 2.051 local terms energy: -202.116422 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.854 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -452.678374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.678374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678374 (E_RNA) where: Base-Base interactions energy: -266.316 where: short stacking energy: -125.866 Base-Backbone interact. energy: -0.614 local terms energy: -185.747857 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -24.300 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -239.046914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.046914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.046914 (E_RNA) where: Base-Base interactions energy: -91.412 where: short stacking energy: -55.537 Base-Backbone interact. energy: 1.359 local terms energy: -148.993905 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: 1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -886.908678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.908678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.908678 (E_RNA) where: Base-Base interactions energy: -609.790 where: short stacking energy: -249.168 Base-Backbone interact. energy: -0.003 local terms energy: -277.116007 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -77.306 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -884.860420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.860420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.860420 (E_RNA) where: Base-Base interactions energy: -611.830 where: short stacking energy: -260.077 Base-Backbone interact. energy: 1.488 local terms energy: -274.518156 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -78.338 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -839.195683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.195683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.195683 (E_RNA) where: Base-Base interactions energy: -581.513 where: short stacking energy: -245.121 Base-Backbone interact. energy: -1.098 local terms energy: -256.585228 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -76.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -853.595811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.595811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.595811 (E_RNA) where: Base-Base interactions energy: -591.123 where: short stacking energy: -246.808 Base-Backbone interact. energy: -0.503 local terms energy: -261.969935 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -79.465 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -751.243415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.243415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.243415 (E_RNA) where: Base-Base interactions energy: -503.216 where: short stacking energy: -218.857 Base-Backbone interact. energy: -0.262 local terms energy: -247.765604 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -64.555 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -692.650406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.650406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.650406 (E_RNA) where: Base-Base interactions energy: -455.489 where: short stacking energy: -203.045 Base-Backbone interact. energy: -0.323 local terms energy: -236.838832 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -66.427 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -643.051840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.051840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.051840 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.250 local terms energy: -212.300112 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -39.708 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -583.212749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212749 (E_RNA) where: Base-Base interactions energy: -369.899 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.482 local terms energy: -212.831201 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -42.540 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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -483.509994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.509994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.509994 (E_RNA) where: Base-Base interactions energy: -302.396 where: short stacking energy: -116.185 Base-Backbone interact. energy: -1.263 local terms energy: -179.851336 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -33.282 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -213.084345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.084345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.084345 (E_RNA) where: Base-Base interactions energy: -95.728 where: short stacking energy: -59.788 Base-Backbone interact. energy: -2.581 local terms energy: -114.775051 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: 13.253 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -893.214122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.214122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.214122 (E_RNA) where: Base-Base interactions energy: -615.519 where: short stacking energy: -269.210 Base-Backbone interact. energy: -1.627 local terms energy: -276.068305 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -83.518 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -879.150604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.150604 (E_RNA) where: Base-Base interactions energy: -616.836 where: short stacking energy: -258.308 Base-Backbone interact. energy: -0.180 local terms energy: -262.133916 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -862.324628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.324628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.324628 (E_RNA) where: Base-Base interactions energy: -588.054 where: short stacking energy: -251.916 Base-Backbone interact. energy: -0.642 local terms energy: -273.628322 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -82.763 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -810.090895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.090895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.090895 (E_RNA) where: Base-Base interactions energy: -554.599 where: short stacking energy: -223.228 Base-Backbone interact. energy: -0.450 local terms energy: -255.041478 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -79.842 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -758.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.488208 (E_RNA) where: Base-Base interactions energy: -504.163 where: short stacking energy: -216.033 Base-Backbone interact. energy: -1.263 local terms energy: -253.061586 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -69.398 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -687.920067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.920067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.920067 (E_RNA) where: Base-Base interactions energy: -458.746 where: short stacking energy: -188.756 Base-Backbone interact. energy: -0.834 local terms energy: -228.340648 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -58.386 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -650.059730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.059730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.059730 (E_RNA) where: Base-Base interactions energy: -438.613 where: short stacking energy: -199.142 Base-Backbone interact. energy: 0.751 local terms energy: -212.198426 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -48.879 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -560.147385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147385 (E_RNA) where: Base-Base interactions energy: -369.489 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.463 local terms energy: -190.195041 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -499.007466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.007466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007466 (E_RNA) where: Base-Base interactions energy: -298.663 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.054 local terms energy: -200.290371 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -43.268 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -220.606091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.606091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.606091 (E_RNA) where: Base-Base interactions energy: -80.885 where: short stacking energy: -60.838 Base-Backbone interact. energy: 4.531 local terms energy: -144.252176 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -28.567 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -896.930793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.930793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.930793 (E_RNA) where: Base-Base interactions energy: -616.185 where: short stacking energy: -272.512 Base-Backbone interact. energy: -0.705 local terms energy: -280.040123 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -82.507 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -875.674997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.674997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.674997 (E_RNA) where: Base-Base interactions energy: -610.447 where: short stacking energy: -254.897 Base-Backbone interact. energy: -0.206 local terms energy: -265.021544 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -79.222 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -847.034471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.034471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.034471 (E_RNA) where: Base-Base interactions energy: -583.489 where: short stacking energy: -240.149 Base-Backbone interact. energy: -1.289 local terms energy: -262.256506 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -77.071 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: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -817.557643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.557643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.557643 (E_RNA) where: Base-Base interactions energy: -560.987 where: short stacking energy: -228.418 Base-Backbone interact. energy: -0.650 local terms energy: -255.921119 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -75.654 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -765.133762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.133762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.133762 (E_RNA) where: Base-Base interactions energy: -525.186 where: short stacking energy: -219.470 Base-Backbone interact. energy: -0.157 local terms energy: -239.790982 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -55.876 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -688.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.227901 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -193.112 Base-Backbone interact. energy: -0.649 local terms energy: -216.164642 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -51.586 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -669.465970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.465970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.465970 (E_RNA) where: Base-Base interactions energy: -458.181 where: short stacking energy: -205.371 Base-Backbone interact. energy: 0.038 local terms energy: -211.323069 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -570.407210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.407210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.407210 (E_RNA) where: Base-Base interactions energy: -368.730 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.828 local terms energy: -200.849581 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -48.223 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -482.403753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.403753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.403753 (E_RNA) where: Base-Base interactions energy: -316.924 where: short stacking energy: -141.417 Base-Backbone interact. energy: -1.284 local terms energy: -164.196181 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -26.482 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -210.747362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.747362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.747362 (E_RNA) where: Base-Base interactions energy: -68.841 where: short stacking energy: -53.077 Base-Backbone interact. energy: -0.567 local terms energy: -141.338912 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: 7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -895.759908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.759908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.759908 (E_RNA) where: Base-Base interactions energy: -614.409 where: short stacking energy: -269.841 Base-Backbone interact. energy: -0.075 local terms energy: -281.275185 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -78.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -907.865080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.865080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.865080 (E_RNA) where: Base-Base interactions energy: -626.470 where: short stacking energy: -279.571 Base-Backbone interact. energy: -0.404 local terms energy: -280.991357 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -88.398 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: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -838.654515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.654515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.654515 (E_RNA) where: Base-Base interactions energy: -577.169 where: short stacking energy: -245.350 Base-Backbone interact. energy: 1.392 local terms energy: -262.876947 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -832.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.063807 (E_RNA) where: Base-Base interactions energy: -568.125 where: short stacking energy: -237.454 Base-Backbone interact. energy: -0.181 local terms energy: -263.758030 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -767.918622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.918622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.918622 (E_RNA) where: Base-Base interactions energy: -536.284 where: short stacking energy: -214.796 Base-Backbone interact. energy: -1.425 local terms energy: -230.210129 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -63.278 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -712.603515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.603515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.603515 (E_RNA) where: Base-Base interactions energy: -477.090 where: short stacking energy: -197.818 Base-Backbone interact. energy: 1.062 local terms energy: -236.575304 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -651.515912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.515912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.515912 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -197.318 Base-Backbone interact. energy: -0.487 local terms energy: -219.718588 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -54.594 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -564.638443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638443 (E_RNA) where: Base-Base interactions energy: -360.783 where: short stacking energy: -171.082 Base-Backbone interact. energy: 0.307 local terms energy: -204.162415 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -446.463194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.463194 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -123.787 Base-Backbone interact. energy: -1.416 local terms energy: -173.069912 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -23.571 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -211.458400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.458400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.458400 (E_RNA) where: Base-Base interactions energy: -73.980 where: short stacking energy: -65.421 Base-Backbone interact. energy: 1.789 local terms energy: -139.267539 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: 1.526 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -910.288208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.288208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.288208 (E_RNA) where: Base-Base interactions energy: -623.530 where: short stacking energy: -275.454 Base-Backbone interact. energy: -1.416 local terms energy: -285.342048 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -83.787 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -895.480174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.480174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.480174 (E_RNA) where: Base-Base interactions energy: -606.792 where: short stacking energy: -261.637 Base-Backbone interact. energy: -0.315 local terms energy: -288.372893 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -84.442 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -877.400901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.400901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.400901 (E_RNA) where: Base-Base interactions energy: -601.817 where: short stacking energy: -276.737 Base-Backbone interact. energy: -0.336 local terms energy: -275.248350 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -90.814 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: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -809.691030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.691030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.691030 (E_RNA) where: Base-Base interactions energy: -565.448 where: short stacking energy: -243.651 Base-Backbone interact. energy: -0.335 local terms energy: -243.907987 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -79.548 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -796.687423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.687423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.687423 (E_RNA) where: Base-Base interactions energy: -548.889 where: short stacking energy: -221.792 Base-Backbone interact. energy: 0.100 local terms energy: -247.897667 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -73.333 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -701.471787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.471787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.471787 (E_RNA) where: Base-Base interactions energy: -473.282 where: short stacking energy: -208.801 Base-Backbone interact. energy: -0.810 local terms energy: -227.380662 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -63.822 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -641.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.434206 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -182.038 Base-Backbone interact. energy: -0.788 local terms energy: -213.313315 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -577.645674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645674 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -153.505 Base-Backbone interact. energy: 2.079 local terms energy: -188.110591 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -436.565038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.565038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.565038 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -124.166 Base-Backbone interact. energy: 0.814 local terms energy: -179.014367 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -25.045 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -206.346232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.346232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.346232 (E_RNA) where: Base-Base interactions energy: -75.207 where: short stacking energy: -56.797 Base-Backbone interact. energy: -0.221 local terms energy: -130.918529 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: 11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -902.313081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.313081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.313081 (E_RNA) where: Base-Base interactions energy: -608.256 where: short stacking energy: -276.754 Base-Backbone interact. energy: -1.024 local terms energy: -293.033965 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -88.856 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: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -891.396993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.396993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.396993 (E_RNA) where: Base-Base interactions energy: -613.865 where: short stacking energy: -263.790 Base-Backbone interact. energy: -1.597 local terms energy: -275.934751 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -885.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.305019 (E_RNA) where: Base-Base interactions energy: -605.593 where: short stacking energy: -252.989 Base-Backbone interact. energy: -0.282 local terms energy: -279.429310 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -80.138 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: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -823.177660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.177660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.177660 (E_RNA) where: Base-Base interactions energy: -576.616 where: short stacking energy: -246.846 Base-Backbone interact. energy: -0.383 local terms energy: -246.178487 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -74.538 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -801.184855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.184855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.184855 (E_RNA) where: Base-Base interactions energy: -550.910 where: short stacking energy: -224.675 Base-Backbone interact. energy: -0.042 local terms energy: -250.231957 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -77.824 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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -708.350508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.350508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.350508 (E_RNA) where: Base-Base interactions energy: -462.520 where: short stacking energy: -212.275 Base-Backbone interact. energy: -0.005 local terms energy: -245.824737 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -68.724 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -674.762190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.762190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.762190 (E_RNA) where: Base-Base interactions energy: -448.370 where: short stacking energy: -196.462 Base-Backbone interact. energy: -0.172 local terms energy: -226.220531 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -499.079977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.079977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079977 (E_RNA) where: Base-Base interactions energy: -308.445 where: short stacking energy: -155.921 Base-Backbone interact. energy: 1.095 local terms energy: -191.730258 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -28.156 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -479.408694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.408694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.408694 (E_RNA) where: Base-Base interactions energy: -290.396 where: short stacking energy: -129.804 Base-Backbone interact. energy: 0.383 local terms energy: -189.395810 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -29.551 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -206.896979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.896979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.896979 (E_RNA) where: Base-Base interactions energy: -67.975 where: short stacking energy: -61.245 Base-Backbone interact. energy: -0.586 local terms energy: -138.335851 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: 8.088 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -891.055563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.055563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.055563 (E_RNA) where: Base-Base interactions energy: -614.638 where: short stacking energy: -262.349 Base-Backbone interact. energy: -0.835 local terms energy: -275.581798 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -87.973 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -888.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.903855 (E_RNA) where: Base-Base interactions energy: -600.970 where: short stacking energy: -248.964 Base-Backbone interact. energy: -1.250 local terms energy: -286.683518 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -79.638 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -896.140154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.140154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.140154 (E_RNA) where: Base-Base interactions energy: -624.535 where: short stacking energy: -259.709 Base-Backbone interact. energy: -0.353 local terms energy: -271.251632 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -80.506 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -810.421677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.421677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.421677 (E_RNA) where: Base-Base interactions energy: -552.908 where: short stacking energy: -234.377 Base-Backbone interact. energy: -0.765 local terms energy: -256.749534 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -73.229 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: 127 Temperature: 1.100000 Total energy: -819.163306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.163306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.163306 (E_RNA) where: Base-Base interactions energy: -564.811 where: short stacking energy: -237.116 Base-Backbone interact. energy: 0.694 local terms energy: -255.047170 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -77.869 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -693.968246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.968246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.968246 (E_RNA) where: Base-Base interactions energy: -467.672 where: short stacking energy: -197.330 Base-Backbone interact. energy: -0.376 local terms energy: -225.920618 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -62.055 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -661.426848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.426848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.426848 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -198.288 Base-Backbone interact. energy: 1.314 local terms energy: -224.383555 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -52.134 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -532.434520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.434520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434520 (E_RNA) where: Base-Base interactions energy: -328.874 where: short stacking energy: -163.308 Base-Backbone interact. energy: -1.110 local terms energy: -202.450385 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -34.104 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -470.331982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.331982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.331982 (E_RNA) where: Base-Base interactions energy: -297.340 where: short stacking energy: -123.324 Base-Backbone interact. energy: -0.680 local terms energy: -172.312400 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -19.350 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -200.383302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.383302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.383302 (E_RNA) where: Base-Base interactions energy: -78.937 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.486 local terms energy: -120.960765 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: 15.303 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -905.343941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.343941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.343941 (E_RNA) where: Base-Base interactions energy: -621.439 where: short stacking energy: -279.844 Base-Backbone interact. energy: -1.303 local terms energy: -282.602489 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -84.096 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: 128 Temperature: 0.950000 Total energy: -856.644531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.644531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.644531 (E_RNA) where: Base-Base interactions energy: -598.081 where: short stacking energy: -258.150 Base-Backbone interact. energy: -0.100 local terms energy: -258.463685 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -81.979 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -880.420362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.420362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.420362 (E_RNA) where: Base-Base interactions energy: -605.861 where: short stacking energy: -255.854 Base-Backbone interact. energy: -1.401 local terms energy: -273.158130 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -85.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -788.670199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.670199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.670199 (E_RNA) where: Base-Base interactions energy: -535.933 where: short stacking energy: -229.523 Base-Backbone interact. energy: -0.426 local terms energy: -252.311387 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -65.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -813.902302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.902302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.902302 (E_RNA) where: Base-Base interactions energy: -560.820 where: short stacking energy: -233.874 Base-Backbone interact. energy: -0.324 local terms energy: -252.758824 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -77.618 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -715.645155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.645155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.645155 (E_RNA) where: Base-Base interactions energy: -478.307 where: short stacking energy: -207.078 Base-Backbone interact. energy: -0.274 local terms energy: -237.064071 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -649.524409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.524409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.524409 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -181.565 Base-Backbone interact. energy: -0.228 local terms energy: -219.628724 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -50.855 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: 128 Temperature: 1.250000 Total energy: -576.780011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780011 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -168.608 Base-Backbone interact. energy: -1.670 local terms energy: -203.514030 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -482.345967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.345967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.345967 (E_RNA) where: Base-Base interactions energy: -300.155 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.417 local terms energy: -181.774496 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -215.038499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038499 (E_RNA) where: Base-Base interactions energy: -73.669 where: short stacking energy: -54.443 Base-Backbone interact. energy: -0.892 local terms energy: -140.477329 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: 1.788 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -901.776663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.776663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.776663 (E_RNA) where: Base-Base interactions energy: -619.186 where: short stacking energy: -261.140 Base-Backbone interact. energy: -0.603 local terms energy: -281.987297 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -81.118 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -882.502355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.502355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.502355 (E_RNA) where: Base-Base interactions energy: -597.882 where: short stacking energy: -258.030 Base-Backbone interact. energy: 0.071 local terms energy: -284.691763 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -84.281 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: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -859.079244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.079244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.079244 (E_RNA) where: Base-Base interactions energy: -587.099 where: short stacking energy: -262.654 Base-Backbone interact. energy: -0.153 local terms energy: -271.827179 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -84.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -856.237114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.237114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.237114 (E_RNA) where: Base-Base interactions energy: -599.809 where: short stacking energy: -258.395 Base-Backbone interact. energy: -0.337 local terms energy: -256.091027 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -81.060 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -772.439960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.439960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.439960 (E_RNA) where: Base-Base interactions energy: -516.821 where: short stacking energy: -222.522 Base-Backbone interact. energy: -0.541 local terms energy: -255.078005 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -702.870209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.870209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.870209 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -218.935 Base-Backbone interact. energy: 0.565 local terms energy: -234.747406 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -67.484 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -666.829410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.829410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.829410 (E_RNA) where: Base-Base interactions energy: -451.354 where: short stacking energy: -206.964 Base-Backbone interact. energy: -0.854 local terms energy: -214.620827 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -61.139 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -614.113432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.113432 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -174.450 Base-Backbone interact. energy: -1.104 local terms energy: -207.351411 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -430.261605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.261605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.261605 (E_RNA) where: Base-Base interactions energy: -242.114 where: short stacking energy: -107.378 Base-Backbone interact. energy: -0.683 local terms energy: -187.464662 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -23.463 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -214.220277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220277 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -63.534 Base-Backbone interact. energy: -0.123 local terms energy: -146.898003 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: 9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -927.687684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.687684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.687684 (E_RNA) where: Base-Base interactions energy: -635.558 where: short stacking energy: -258.016 Base-Backbone interact. energy: -0.548 local terms energy: -291.580967 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -87.457 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -888.266334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.266334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.266334 (E_RNA) where: Base-Base interactions energy: -616.460 where: short stacking energy: -259.212 Base-Backbone interact. energy: -0.223 local terms energy: -271.583006 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -82.587 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -859.879601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.879601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.879601 (E_RNA) where: Base-Base interactions energy: -595.714 where: short stacking energy: -266.984 Base-Backbone interact. energy: 0.004 local terms energy: -264.169644 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -82.523 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -860.219295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.219295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.219295 (E_RNA) where: Base-Base interactions energy: -585.034 where: short stacking energy: -248.481 Base-Backbone interact. energy: -0.194 local terms energy: -274.991366 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -78.930 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: 130 Temperature: 1.100000 Total energy: -762.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.549792 (E_RNA) where: Base-Base interactions energy: -515.229 where: short stacking energy: -211.807 Base-Backbone interact. energy: -1.510 local terms energy: -245.811255 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -69.422 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -698.732935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.732935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.732935 (E_RNA) where: Base-Base interactions energy: -455.883 where: short stacking energy: -205.824 Base-Backbone interact. energy: -0.809 local terms energy: -242.040243 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -58.289 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -667.285098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.285098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.285098 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -195.401 Base-Backbone interact. energy: -0.113 local terms energy: -229.223001 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -63.860 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: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -646.146015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.146015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.146015 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -196.781 Base-Backbone interact. energy: 2.511 local terms energy: -215.043705 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -62.079 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: 130 Temperature: 1.300000 Total energy: -420.905123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.905123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.905123 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.695 local terms energy: -158.227485 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -16.641 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -233.922830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.922830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.922830 (E_RNA) where: Base-Base interactions energy: -98.540 where: short stacking energy: -63.824 Base-Backbone interact. energy: -0.587 local terms energy: -134.796035 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -0.241 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -896.304489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.304489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.304489 (E_RNA) where: Base-Base interactions energy: -618.292 where: short stacking energy: -257.200 Base-Backbone interact. energy: -0.666 local terms energy: -277.346364 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -81.842 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -872.612009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.612009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.612009 (E_RNA) where: Base-Base interactions energy: -602.498 where: short stacking energy: -252.483 Base-Backbone interact. energy: -1.161 local terms energy: -268.952559 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -77.237 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -853.181562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.181562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.181562 (E_RNA) where: Base-Base interactions energy: -594.412 where: short stacking energy: -251.388 Base-Backbone interact. energy: -0.318 local terms energy: -258.451889 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -78.107 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -845.472820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.472820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.472820 (E_RNA) where: Base-Base interactions energy: -582.618 where: short stacking energy: -254.869 Base-Backbone interact. energy: 0.178 local terms energy: -263.033290 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -84.672 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -767.857031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.857031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.857031 (E_RNA) where: Base-Base interactions energy: -523.804 where: short stacking energy: -210.466 Base-Backbone interact. energy: -0.909 local terms energy: -243.144528 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -70.884 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -717.125018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.125018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.125018 (E_RNA) where: Base-Base interactions energy: -480.335 where: short stacking energy: -207.116 Base-Backbone interact. energy: -0.222 local terms energy: -236.567815 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -63.350 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -671.791350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.791350 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -184.678 Base-Backbone interact. energy: -0.364 local terms energy: -233.156696 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -663.652713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.652713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.652713 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -180.741 Base-Backbone interact. energy: -1.434 local terms energy: -230.559572 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -52.205 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -392.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.738611 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -104.405 Base-Backbone interact. energy: -1.056 local terms energy: -157.132216 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -25.706 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -208.586803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.586803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.586803 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -52.494 Base-Backbone interact. energy: -0.528 local terms energy: -148.299243 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -5.068 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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -917.711044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.711044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.711044 (E_RNA) where: Base-Base interactions energy: -634.411 where: short stacking energy: -271.289 Base-Backbone interact. energy: -0.110 local terms energy: -283.190147 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -84.963 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -873.039189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.039189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.039189 (E_RNA) where: Base-Base interactions energy: -596.636 where: short stacking energy: -263.609 Base-Backbone interact. energy: -0.161 local terms energy: -276.242536 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -79.046 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: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -872.506973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.506973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.506973 (E_RNA) where: Base-Base interactions energy: -595.321 where: short stacking energy: -246.694 Base-Backbone interact. energy: -1.124 local terms energy: -276.061569 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -74.683 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -841.308588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.308588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.308588 (E_RNA) where: Base-Base interactions energy: -585.983 where: short stacking energy: -258.634 Base-Backbone interact. energy: -0.031 local terms energy: -255.295011 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -83.004 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -763.442491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.442491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.442491 (E_RNA) where: Base-Base interactions energy: -526.365 where: short stacking energy: -238.155 Base-Backbone interact. energy: 0.577 local terms energy: -237.654489 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -675.221206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.221206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.221206 (E_RNA) where: Base-Base interactions energy: -461.752 where: short stacking energy: -193.315 Base-Backbone interact. energy: -0.488 local terms energy: -212.981649 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -50.842 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: 132 Temperature: 1.200000 Total energy: -653.709521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.709521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.709521 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -176.405 Base-Backbone interact. energy: 1.104 local terms energy: -214.150226 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -46.332 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -646.677988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.677988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.677988 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -182.557 Base-Backbone interact. energy: 2.366 local terms energy: -204.603344 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -52.450 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -399.785972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.785972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.785972 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.611 local terms energy: -164.604268 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -16.697 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -201.488563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.488563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.488563 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -42.091 Base-Backbone interact. energy: -1.295 local terms energy: -130.043332 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -913.794822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.794822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.794822 (E_RNA) where: Base-Base interactions energy: -635.870 where: short stacking energy: -264.759 Base-Backbone interact. energy: -1.181 local terms energy: -276.743586 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -78.232 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -895.804269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.804269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.804269 (E_RNA) where: Base-Base interactions energy: -608.815 where: short stacking energy: -254.492 Base-Backbone interact. energy: -1.371 local terms energy: -285.617662 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -79.643 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -868.551032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.551032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.551032 (E_RNA) where: Base-Base interactions energy: -596.790 where: short stacking energy: -260.115 Base-Backbone interact. energy: -0.149 local terms energy: -271.612009 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -762.334569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.334569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.334569 (E_RNA) where: Base-Base interactions energy: -517.701 where: short stacking energy: -226.288 Base-Backbone interact. energy: -1.375 local terms energy: -243.258522 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -67.688 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -823.811410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.811410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.811410 (E_RNA) where: Base-Base interactions energy: -570.220 where: short stacking energy: -250.095 Base-Backbone interact. energy: -0.463 local terms energy: -253.129178 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -77.251 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -699.975998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.975998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.975998 (E_RNA) where: Base-Base interactions energy: -458.980 where: short stacking energy: -206.082 Base-Backbone interact. energy: 0.344 local terms energy: -241.340549 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -68.303 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -692.171313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.171313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.171313 (E_RNA) where: Base-Base interactions energy: -452.744 where: short stacking energy: -203.162 Base-Backbone interact. energy: -0.317 local terms energy: -239.109752 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -61.797 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -643.047147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.047147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.047147 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -177.110 Base-Backbone interact. energy: 0.562 local terms energy: -223.593349 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -46.937 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -401.885734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.885734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.885734 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -105.843 Base-Backbone interact. energy: 2.201 local terms energy: -165.845937 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -252.770822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.770822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.770822 (E_RNA) where: Base-Base interactions energy: -118.767 where: short stacking energy: -63.705 Base-Backbone interact. energy: -2.357 local terms energy: -131.647134 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: 8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -914.291123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.291123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.291123 (E_RNA) where: Base-Base interactions energy: -623.105 where: short stacking energy: -265.177 Base-Backbone interact. energy: -0.825 local terms energy: -290.361181 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -84.747 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -894.053799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.053799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.053799 (E_RNA) where: Base-Base interactions energy: -625.726 where: short stacking energy: -268.388 Base-Backbone interact. energy: -0.153 local terms energy: -268.174528 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -83.460 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -862.013750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.013750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.013750 (E_RNA) where: Base-Base interactions energy: -587.750 where: short stacking energy: -264.369 Base-Backbone interact. energy: -0.382 local terms energy: -273.882552 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -81.754 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -815.217666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.217666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.217666 (E_RNA) where: Base-Base interactions energy: -555.156 where: short stacking energy: -253.393 Base-Backbone interact. energy: -0.094 local terms energy: -259.967716 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -84.618 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -821.233148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.233148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.233148 (E_RNA) where: Base-Base interactions energy: -555.447 where: short stacking energy: -236.812 Base-Backbone interact. energy: -0.159 local terms energy: -265.627783 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -75.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -688.866263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.866263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.866263 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -207.505 Base-Backbone interact. energy: -0.233 local terms energy: -246.940729 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -63.161 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: 134 Temperature: 1.200000 Total energy: -629.527418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.527418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.527418 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.284 local terms energy: -230.974557 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -58.974 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -652.467405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.467405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.467405 (E_RNA) where: Base-Base interactions energy: -448.486 where: short stacking energy: -188.220 Base-Backbone interact. energy: 5.478 local terms energy: -209.459651 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -49.038 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -419.070603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.070603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.070603 (E_RNA) where: Base-Base interactions energy: -246.399 where: short stacking energy: -128.350 Base-Backbone interact. energy: 0.620 local terms energy: -173.292532 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -293.722688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.722688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.722688 (E_RNA) where: Base-Base interactions energy: -143.202 where: short stacking energy: -89.413 Base-Backbone interact. energy: 7.260 local terms energy: -157.781237 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -6.228 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: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -911.588153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.588153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.588153 (E_RNA) where: Base-Base interactions energy: -633.981 where: short stacking energy: -270.404 Base-Backbone interact. energy: -0.265 local terms energy: -277.341491 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -84.578 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -876.242514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.242514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.242514 (E_RNA) where: Base-Base interactions energy: -601.022 where: short stacking energy: -264.198 Base-Backbone interact. energy: -0.037 local terms energy: -275.182939 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -85.050 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -889.651557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.651557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.651557 (E_RNA) where: Base-Base interactions energy: -610.387 where: short stacking energy: -275.390 Base-Backbone interact. energy: -0.141 local terms energy: -279.123001 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -85.265 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -849.163555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.163555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.163555 (E_RNA) where: Base-Base interactions energy: -576.461 where: short stacking energy: -253.280 Base-Backbone interact. energy: -0.714 local terms energy: -271.988691 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -78.926 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -782.293999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.293999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.293999 (E_RNA) where: Base-Base interactions energy: -518.923 where: short stacking energy: -225.205 Base-Backbone interact. energy: -1.787 local terms energy: -261.584754 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -655.689089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.689089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.689089 (E_RNA) where: Base-Base interactions energy: -450.288 where: short stacking energy: -199.215 Base-Backbone interact. energy: -0.642 local terms energy: -204.759284 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -676.735674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.735674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.735674 (E_RNA) where: Base-Base interactions energy: -457.783 where: short stacking energy: -205.886 Base-Backbone interact. energy: 0.560 local terms energy: -219.513412 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -60.866 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -588.226698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226698 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -156.955 Base-Backbone interact. energy: -1.393 local terms energy: -197.892846 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -48.209 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: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -375.128446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.128446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128446 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -106.112 Base-Backbone interact. energy: 0.130 local terms energy: -151.304514 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -14.311 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -262.670638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.670638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.670638 (E_RNA) where: Base-Base interactions energy: -119.014 where: short stacking energy: -76.936 Base-Backbone interact. energy: 1.751 local terms energy: -145.407818 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -0.080 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: 136 Temperature: 0.900000 Total energy: -893.154165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.154165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.154165 (E_RNA) where: Base-Base interactions energy: -622.991 where: short stacking energy: -277.269 Base-Backbone interact. energy: -1.281 local terms energy: -268.882329 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -84.592 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -903.155989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.155989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.155989 (E_RNA) where: Base-Base interactions energy: -614.946 where: short stacking energy: -259.969 Base-Backbone interact. energy: 1.082 local terms energy: -289.291702 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -864.079140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.079140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.079140 (E_RNA) where: Base-Base interactions energy: -599.784 where: short stacking energy: -257.967 Base-Backbone interact. energy: -1.133 local terms energy: -263.161617 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -77.901 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -843.653590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.653590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.653590 (E_RNA) where: Base-Base interactions energy: -581.988 where: short stacking energy: -252.045 Base-Backbone interact. energy: 1.913 local terms energy: -263.578719 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -79.177 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -765.286537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.286537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.286537 (E_RNA) where: Base-Base interactions energy: -528.230 where: short stacking energy: -219.299 Base-Backbone interact. energy: -0.024 local terms energy: -237.032109 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -72.175 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -637.159758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.159758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.159758 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -185.740 Base-Backbone interact. energy: -0.221 local terms energy: -220.866570 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -50.409 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: 136 Temperature: 1.200000 Total energy: -676.048627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.048627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.048627 (E_RNA) where: Base-Base interactions energy: -468.183 where: short stacking energy: -192.603 Base-Backbone interact. energy: 0.911 local terms energy: -208.776005 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -57.529 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -620.876086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.876086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.876086 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -173.775 Base-Backbone interact. energy: 5.591 local terms energy: -226.125591 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -48.810 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -413.121096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.121096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.121096 (E_RNA) where: Base-Base interactions energy: -242.720 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.919 local terms energy: -169.481907 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -26.393 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -273.856608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.856608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.856608 (E_RNA) where: Base-Base interactions energy: -133.017 where: short stacking energy: -85.952 Base-Backbone interact. energy: 0.109 local terms energy: -140.948179 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: 1.406 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -888.550895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.550895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.550895 (E_RNA) where: Base-Base interactions energy: -610.895 where: short stacking energy: -269.954 Base-Backbone interact. energy: -0.051 local terms energy: -277.605149 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -85.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -882.068588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.068588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.068588 (E_RNA) where: Base-Base interactions energy: -597.525 where: short stacking energy: -253.172 Base-Backbone interact. energy: 1.243 local terms energy: -285.786724 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -79.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -867.406444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.406444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.406444 (E_RNA) where: Base-Base interactions energy: -592.501 where: short stacking energy: -262.217 Base-Backbone interact. energy: -1.006 local terms energy: -273.898643 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -77.463 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -830.370058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.370058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.370058 (E_RNA) where: Base-Base interactions energy: -569.607 where: short stacking energy: -244.106 Base-Backbone interact. energy: 0.301 local terms energy: -261.064374 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -72.310 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -758.014324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.014324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.014324 (E_RNA) where: Base-Base interactions energy: -520.289 where: short stacking energy: -224.825 Base-Backbone interact. energy: -0.336 local terms energy: -237.388886 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -73.187 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -674.498611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.498611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.498611 (E_RNA) where: Base-Base interactions energy: -458.237 where: short stacking energy: -196.834 Base-Backbone interact. energy: -0.513 local terms energy: -215.748910 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -655.645353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.645353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.645353 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -196.686 Base-Backbone interact. energy: -0.021 local terms energy: -216.453185 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -54.321 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -620.107160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.107160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.107160 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -184.814 Base-Backbone interact. energy: -1.821 local terms energy: -203.648748 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -53.778 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -413.408073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.408073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.408073 (E_RNA) where: Base-Base interactions energy: -246.723 where: short stacking energy: -118.121 Base-Backbone interact. energy: 1.563 local terms energy: -168.248485 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -28.319 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -240.830753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.830753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.830753 (E_RNA) where: Base-Base interactions energy: -104.874 where: short stacking energy: -78.643 Base-Backbone interact. energy: 0.609 local terms energy: -136.565780 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -1.100 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -906.312168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.312168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.312168 (E_RNA) where: Base-Base interactions energy: -614.215 where: short stacking energy: -274.080 Base-Backbone interact. energy: -0.043 local terms energy: -292.054100 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -86.814 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -856.481434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.481434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.481434 (E_RNA) where: Base-Base interactions energy: -593.853 where: short stacking energy: -242.853 Base-Backbone interact. energy: -0.580 local terms energy: -262.047522 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -77.582 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -889.941545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.941545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.941545 (E_RNA) where: Base-Base interactions energy: -604.459 where: short stacking energy: -253.454 Base-Backbone interact. energy: -0.870 local terms energy: -284.612925 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -80.802 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -829.782067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.782067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.782067 (E_RNA) where: Base-Base interactions energy: -562.356 where: short stacking energy: -243.860 Base-Backbone interact. energy: -1.059 local terms energy: -266.367202 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -75.302 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -820.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.123070 (E_RNA) where: Base-Base interactions energy: -559.117 where: short stacking energy: -231.695 Base-Backbone interact. energy: -0.236 local terms energy: -260.770565 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -77.955 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -712.417164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.417164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.417164 (E_RNA) where: Base-Base interactions energy: -482.344 where: short stacking energy: -202.200 Base-Backbone interact. energy: -0.755 local terms energy: -229.317876 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -694.217129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.217129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.217129 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -204.114 Base-Backbone interact. energy: -1.187 local terms energy: -244.477298 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -68.049 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -604.643077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.643077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643077 (E_RNA) where: Base-Base interactions energy: -400.320 where: short stacking energy: -177.470 Base-Backbone interact. energy: -1.020 local terms energy: -203.303167 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -46.837 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: 138 Temperature: 1.300000 Total energy: -424.728247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.728247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.728247 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -123.420 Base-Backbone interact. energy: -1.011 local terms energy: -191.606533 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -214.996078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.996078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.996078 (E_RNA) where: Base-Base interactions energy: -74.822 where: short stacking energy: -73.452 Base-Backbone interact. energy: 2.314 local terms energy: -142.487928 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: 6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -895.888808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.888808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.888808 (E_RNA) where: Base-Base interactions energy: -602.833 where: short stacking energy: -279.540 Base-Backbone interact. energy: -0.572 local terms energy: -292.484223 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -86.770 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -868.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.662020 (E_RNA) where: Base-Base interactions energy: -599.978 where: short stacking energy: -259.485 Base-Backbone interact. energy: -1.574 local terms energy: -267.109611 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -81.477 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -856.562376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.562376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.562376 (E_RNA) where: Base-Base interactions energy: -590.869 where: short stacking energy: -258.229 Base-Backbone interact. energy: -0.249 local terms energy: -265.444215 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -84.971 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -846.030870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.030870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.030870 (E_RNA) where: Base-Base interactions energy: -589.363 where: short stacking energy: -250.206 Base-Backbone interact. energy: -0.034 local terms energy: -256.634301 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -81.528 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: 139 Temperature: 1.100000 Total energy: -822.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.071826 (E_RNA) where: Base-Base interactions energy: -572.522 where: short stacking energy: -244.792 Base-Backbone interact. energy: -0.550 local terms energy: -249.000260 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -678.092886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.092886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.092886 (E_RNA) where: Base-Base interactions energy: -453.584 where: short stacking energy: -197.649 Base-Backbone interact. energy: 0.343 local terms energy: -224.851515 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -54.323 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -669.437804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.437804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.437804 (E_RNA) where: Base-Base interactions energy: -450.135 where: short stacking energy: -198.110 Base-Backbone interact. energy: 1.397 local terms energy: -220.699603 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -57.164 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -613.657922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657922 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -191.551 Base-Backbone interact. energy: 0.541 local terms energy: -202.232740 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -56.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -381.219174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.219174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.219174 (E_RNA) where: Base-Base interactions energy: -222.528 where: short stacking energy: -109.269 Base-Backbone interact. energy: 2.226 local terms energy: -160.917031 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.586 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: 139 Temperature: 1.350000 Total energy: -191.221571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.221571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.221571 (E_RNA) where: Base-Base interactions energy: -63.752 where: short stacking energy: -56.815 Base-Backbone interact. energy: 0.981 local terms energy: -128.450649 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: 7.298 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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -901.002617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.002617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.002617 (E_RNA) where: Base-Base interactions energy: -634.019 where: short stacking energy: -265.561 Base-Backbone interact. energy: -0.477 local terms energy: -266.506601 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -875.887387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.887387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.887387 (E_RNA) where: Base-Base interactions energy: -605.383 where: short stacking energy: -271.325 Base-Backbone interact. energy: -0.080 local terms energy: -270.424851 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -88.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -863.080288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.080288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.080288 (E_RNA) where: Base-Base interactions energy: -588.311 where: short stacking energy: -257.611 Base-Backbone interact. energy: -1.005 local terms energy: -273.764644 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -857.169940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.169940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.169940 (E_RNA) where: Base-Base interactions energy: -610.305 where: short stacking energy: -249.091 Base-Backbone interact. energy: -0.627 local terms energy: -246.238125 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -74.838 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -827.022989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.022989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.022989 (E_RNA) where: Base-Base interactions energy: -569.796 where: short stacking energy: -244.185 Base-Backbone interact. energy: -0.043 local terms energy: -257.183266 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -76.534 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: 140 Temperature: 1.150000 Total energy: -669.886246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.886246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.886246 (E_RNA) where: Base-Base interactions energy: -454.642 where: short stacking energy: -194.025 Base-Backbone interact. energy: -0.327 local terms energy: -214.917228 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -52.179 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -624.669908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.669908 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -185.299 Base-Backbone interact. energy: 0.978 local terms energy: -211.938289 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -45.953 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -623.618263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.618263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.618263 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.587 local terms energy: -215.649885 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -447.527860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.527860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.527860 (E_RNA) where: Base-Base interactions energy: -263.006 where: short stacking energy: -125.566 Base-Backbone interact. energy: -1.401 local terms energy: -183.120515 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -32.229 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -207.623159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.623159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.623159 (E_RNA) where: Base-Base interactions energy: -68.283 where: short stacking energy: -51.445 Base-Backbone interact. energy: 3.892 local terms energy: -143.232326 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -894.080672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.080672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.080672 (E_RNA) where: Base-Base interactions energy: -620.499 where: short stacking energy: -266.146 Base-Backbone interact. energy: -0.190 local terms energy: -273.391009 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -89.192 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -885.054511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.054511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.054511 (E_RNA) where: Base-Base interactions energy: -612.018 where: short stacking energy: -274.576 Base-Backbone interact. energy: -0.465 local terms energy: -272.571510 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -858.734938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.734938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.734938 (E_RNA) where: Base-Base interactions energy: -590.825 where: short stacking energy: -254.042 Base-Backbone interact. energy: -0.597 local terms energy: -267.312812 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -852.965137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.965137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.965137 (E_RNA) where: Base-Base interactions energy: -594.097 where: short stacking energy: -238.390 Base-Backbone interact. energy: -1.241 local terms energy: -257.627535 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -84.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -829.209035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.209035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.209035 (E_RNA) where: Base-Base interactions energy: -564.810 where: short stacking energy: -252.340 Base-Backbone interact. energy: 0.169 local terms energy: -264.568288 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -84.844 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -647.802228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.802228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.802228 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -199.572 Base-Backbone interact. energy: 3.186 local terms energy: -214.802731 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -52.895 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -602.749021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749021 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.867 local terms energy: -206.061374 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -46.746 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -614.146167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.146167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146167 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -180.720 Base-Backbone interact. energy: 2.820 local terms energy: -207.648344 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -410.980896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.980896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.980896 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -136.174 Base-Backbone interact. energy: 1.532 local terms energy: -176.376661 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -18.676 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -225.855881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.855881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.855881 (E_RNA) where: Base-Base interactions energy: -98.407 where: short stacking energy: -65.468 Base-Backbone interact. energy: 0.064 local terms energy: -127.513037 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -915.527064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.527064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.527064 (E_RNA) where: Base-Base interactions energy: -629.104 where: short stacking energy: -267.513 Base-Backbone interact. energy: -0.246 local terms energy: -286.176983 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -51.239 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -882.326681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.326681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.326681 (E_RNA) where: Base-Base interactions energy: -626.157 where: short stacking energy: -260.634 Base-Backbone interact. energy: -0.928 local terms energy: -255.241806 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -74.232 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: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -874.598848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.598848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.598848 (E_RNA) where: Base-Base interactions energy: -609.582 where: short stacking energy: -247.137 Base-Backbone interact. energy: -0.895 local terms energy: -264.121477 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -77.869 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -843.386667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.386667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.386667 (E_RNA) where: Base-Base interactions energy: -581.427 where: short stacking energy: -254.803 Base-Backbone interact. energy: -1.007 local terms energy: -260.953168 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -73.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -831.090980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.090980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.090980 (E_RNA) where: Base-Base interactions energy: -579.723 where: short stacking energy: -242.571 Base-Backbone interact. energy: -0.176 local terms energy: -251.192194 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -72.650 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -640.492944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.492944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.492944 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -174.073 Base-Backbone interact. energy: -1.680 local terms energy: -233.245156 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -49.860 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -624.272556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.272556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.272556 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -186.890 Base-Backbone interact. energy: -1.132 local terms energy: -213.212309 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -601.537264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537264 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -179.783 Base-Backbone interact. energy: -0.250 local terms energy: -188.047011 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -445.182058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.182058 (E_RNA) where: Base-Base interactions energy: -272.383 where: short stacking energy: -130.226 Base-Backbone interact. energy: 5.599 local terms energy: -178.397990 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -19.542 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -228.124602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.124602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.124602 (E_RNA) where: Base-Base interactions energy: -76.709 where: short stacking energy: -58.010 Base-Backbone interact. energy: 0.097 local terms energy: -151.513073 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: 3.673 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -900.352484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.352484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.352484 (E_RNA) where: Base-Base interactions energy: -616.895 where: short stacking energy: -262.787 Base-Backbone interact. energy: -1.195 local terms energy: -282.262069 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -86.589 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -916.795445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.795445 (E_RNA) where: Base-Base interactions energy: -632.630 where: short stacking energy: -271.863 Base-Backbone interact. energy: -0.196 local terms energy: -283.969198 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -83.903 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -857.570987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.570987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.570987 (E_RNA) where: Base-Base interactions energy: -602.557 where: short stacking energy: -240.882 Base-Backbone interact. energy: 1.461 local terms energy: -256.475895 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -68.894 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -835.812501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.812501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.812501 (E_RNA) where: Base-Base interactions energy: -561.498 where: short stacking energy: -239.123 Base-Backbone interact. energy: -1.005 local terms energy: -273.309617 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -80.749 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -824.414255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.414255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.414255 (E_RNA) where: Base-Base interactions energy: -561.793 where: short stacking energy: -231.842 Base-Backbone interact. energy: 1.032 local terms energy: -263.653344 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -79.997 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -653.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.798562 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -201.193 Base-Backbone interact. energy: -0.693 local terms energy: -213.404306 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -608.836800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.836800 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -167.637 Base-Backbone interact. energy: -1.029 local terms energy: -195.560148 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -594.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341124 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -173.005 Base-Backbone interact. energy: 2.424 local terms energy: -197.755637 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -35.130 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: 143 Temperature: 1.300000 Total energy: -448.692466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.692466 (E_RNA) where: Base-Base interactions energy: -278.274 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.583 local terms energy: -169.835793 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -27.778 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: 143 Temperature: 1.350000 Total energy: -210.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.282274 (E_RNA) where: Base-Base interactions energy: -87.096 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.241 local terms energy: -122.945731 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: 9.257 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -886.155372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.155372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.155372 (E_RNA) where: Base-Base interactions energy: -612.933 where: short stacking energy: -256.860 Base-Backbone interact. energy: -0.813 local terms energy: -272.409706 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -897.717270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.717270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.717270 (E_RNA) where: Base-Base interactions energy: -625.482 where: short stacking energy: -267.503 Base-Backbone interact. energy: -0.188 local terms energy: -272.047260 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -82.064 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -889.954614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.954614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.954614 (E_RNA) where: Base-Base interactions energy: -609.118 where: short stacking energy: -258.755 Base-Backbone interact. energy: -0.648 local terms energy: -280.188810 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -84.341 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -834.669333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.669333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.669333 (E_RNA) where: Base-Base interactions energy: -576.714 where: short stacking energy: -241.347 Base-Backbone interact. energy: -0.587 local terms energy: -257.368568 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -79.204 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -804.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.741333 (E_RNA) where: Base-Base interactions energy: -558.470 where: short stacking energy: -244.611 Base-Backbone interact. energy: -0.232 local terms energy: -246.039898 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -71.756 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: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -708.116397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.116397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.116397 (E_RNA) where: Base-Base interactions energy: -464.153 where: short stacking energy: -200.264 Base-Backbone interact. energy: 0.779 local terms energy: -244.742591 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -71.333 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -619.671146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.671146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.671146 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -180.551 Base-Backbone interact. energy: -0.356 local terms energy: -211.051022 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -55.073 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -599.012212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012212 (E_RNA) where: Base-Base interactions energy: -381.689 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.777 local terms energy: -216.545926 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -49.825 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -419.471439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.471439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.471439 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -121.179 Base-Backbone interact. energy: 4.753 local terms energy: -161.663513 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -21.135 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -213.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.403696 (E_RNA) where: Base-Base interactions energy: -64.814 where: short stacking energy: -52.764 Base-Backbone interact. energy: -0.372 local terms energy: -148.217346 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -17.471 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -913.304369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.304369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.304369 (E_RNA) where: Base-Base interactions energy: -621.803 where: short stacking energy: -262.666 Base-Backbone interact. energy: -0.744 local terms energy: -290.756958 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -83.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -870.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.109309 (E_RNA) where: Base-Base interactions energy: -599.845 where: short stacking energy: -253.709 Base-Backbone interact. energy: -0.238 local terms energy: -270.026289 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -76.824 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: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -886.909559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.909559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.909559 (E_RNA) where: Base-Base interactions energy: -618.870 where: short stacking energy: -260.193 Base-Backbone interact. energy: -0.602 local terms energy: -267.437989 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -83.090 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -824.416744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.416744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.416744 (E_RNA) where: Base-Base interactions energy: -559.373 where: short stacking energy: -249.418 Base-Backbone interact. energy: -0.425 local terms energy: -264.618601 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -80.851 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -806.220296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.220296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.220296 (E_RNA) where: Base-Base interactions energy: -561.004 where: short stacking energy: -234.986 Base-Backbone interact. energy: -0.045 local terms energy: -245.170547 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -73.855 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -660.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.052778 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -191.171 Base-Backbone interact. energy: -1.582 local terms energy: -222.960654 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -672.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.874616 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -198.564 Base-Backbone interact. energy: -0.477 local terms energy: -224.302793 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -578.654757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654757 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.269 local terms energy: -197.867095 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -41.869 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -414.757967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.757967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.757967 (E_RNA) where: Base-Base interactions energy: -247.501 where: short stacking energy: -120.564 Base-Backbone interact. energy: 0.512 local terms energy: -167.768727 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -24.216 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -236.791922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.791922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.791922 (E_RNA) where: Base-Base interactions energy: -105.904 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.010 local terms energy: -130.877202 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -903.509926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.509926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.509926 (E_RNA) where: Base-Base interactions energy: -631.394 where: short stacking energy: -252.766 Base-Backbone interact. energy: -1.773 local terms energy: -270.342942 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -81.601 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: 146 Temperature: 0.950000 Total energy: -900.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.823728 (E_RNA) where: Base-Base interactions energy: -626.025 where: short stacking energy: -272.154 Base-Backbone interact. energy: 1.070 local terms energy: -275.868371 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -84.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -855.027401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.027401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.027401 (E_RNA) where: Base-Base interactions energy: -590.830 where: short stacking energy: -261.609 Base-Backbone interact. energy: -0.331 local terms energy: -263.866148 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -83.786 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -867.069868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.069868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.069868 (E_RNA) where: Base-Base interactions energy: -615.646 where: short stacking energy: -246.980 Base-Backbone interact. energy: -0.620 local terms energy: -250.804054 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -71.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -791.558906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.558906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.558906 (E_RNA) where: Base-Base interactions energy: -544.668 where: short stacking energy: -237.162 Base-Backbone interact. energy: -0.798 local terms energy: -246.092271 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -77.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -681.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.972627 (E_RNA) where: Base-Base interactions energy: -469.688 where: short stacking energy: -209.052 Base-Backbone interact. energy: -1.652 local terms energy: -210.632604 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -659.163973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.163973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.163973 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -198.402 Base-Backbone interact. energy: 1.322 local terms energy: -224.694639 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -57.285 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -581.235151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235151 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.991 local terms energy: -202.713788 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -54.956 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -427.338559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.338559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.338559 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -125.602 Base-Backbone interact. energy: -1.330 local terms energy: -170.828793 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -219.134433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.134433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.134433 (E_RNA) where: Base-Base interactions energy: -104.088 where: short stacking energy: -64.065 Base-Backbone interact. energy: 1.969 local terms energy: -117.014809 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: 10.787 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -898.152985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.152985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.152985 (E_RNA) where: Base-Base interactions energy: -620.487 where: short stacking energy: -248.759 Base-Backbone interact. energy: -0.488 local terms energy: -277.177624 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -76.263 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: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -896.134863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.134863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.134863 (E_RNA) where: Base-Base interactions energy: -627.277 where: short stacking energy: -260.243 Base-Backbone interact. energy: 0.390 local terms energy: -269.248048 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -77.076 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -858.592217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.592217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.592217 (E_RNA) where: Base-Base interactions energy: -603.422 where: short stacking energy: -267.895 Base-Backbone interact. energy: -0.751 local terms energy: -254.419369 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -79.976 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: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -851.630519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.630519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.630519 (E_RNA) where: Base-Base interactions energy: -585.792 where: short stacking energy: -261.139 Base-Backbone interact. energy: -0.217 local terms energy: -265.621353 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -79.893 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -823.658329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.658329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.658329 (E_RNA) where: Base-Base interactions energy: -566.467 where: short stacking energy: -244.961 Base-Backbone interact. energy: -0.315 local terms energy: -256.876637 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -83.725 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -732.814134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.814134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.814134 (E_RNA) where: Base-Base interactions energy: -502.593 where: short stacking energy: -199.673 Base-Backbone interact. energy: -1.303 local terms energy: -228.917801 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -652.819253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.819253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.819253 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -182.303 Base-Backbone interact. energy: -0.072 local terms energy: -217.624028 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -53.782 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -574.102208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.102208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102208 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -169.957 Base-Backbone interact. energy: -1.435 local terms energy: -196.570783 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -41.416 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -427.512719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.512719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.512719 (E_RNA) where: Base-Base interactions energy: -282.490 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.092 local terms energy: -144.930469 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -15.374 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -228.082700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.082700 (E_RNA) where: Base-Base interactions energy: -73.482 where: short stacking energy: -68.328 Base-Backbone interact. energy: -1.528 local terms energy: -153.072561 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: 2.458 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -893.236775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.236775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.236775 (E_RNA) where: Base-Base interactions energy: -618.061 where: short stacking energy: -264.251 Base-Backbone interact. energy: 0.505 local terms energy: -275.680443 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -83.194 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -904.238449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.238449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.238449 (E_RNA) where: Base-Base interactions energy: -632.771 where: short stacking energy: -257.734 Base-Backbone interact. energy: -0.341 local terms energy: -271.126334 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -85.118 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -845.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.960613 (E_RNA) where: Base-Base interactions energy: -582.746 where: short stacking energy: -254.680 Base-Backbone interact. energy: -0.157 local terms energy: -263.058018 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -84.257 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: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -838.846012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.846012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.846012 (E_RNA) where: Base-Base interactions energy: -582.798 where: short stacking energy: -236.990 Base-Backbone interact. energy: -0.839 local terms energy: -255.209329 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -76.809 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -776.777540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.777540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.777540 (E_RNA) where: Base-Base interactions energy: -543.970 where: short stacking energy: -208.445 Base-Backbone interact. energy: -0.088 local terms energy: -232.719177 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -65.711 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -777.316046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.316046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.316046 (E_RNA) where: Base-Base interactions energy: -534.731 where: short stacking energy: -224.050 Base-Backbone interact. energy: -0.814 local terms energy: -241.771346 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -71.150 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: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -669.205160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.205160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.205160 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -195.789 Base-Backbone interact. energy: -1.497 local terms energy: -231.081201 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -573.598847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.598847 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.302 local terms energy: -184.626417 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -422.398662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.398662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.398662 (E_RNA) where: Base-Base interactions energy: -255.848 where: short stacking energy: -115.939 Base-Backbone interact. energy: -1.263 local terms energy: -165.287668 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -34.389 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -224.348205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.348205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.348205 (E_RNA) where: Base-Base interactions energy: -72.812 where: short stacking energy: -65.413 Base-Backbone interact. energy: 0.852 local terms energy: -152.388435 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: 3.749 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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -907.234580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.234580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.234580 (E_RNA) where: Base-Base interactions energy: -633.758 where: short stacking energy: -280.231 Base-Backbone interact. energy: -0.368 local terms energy: -273.108343 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -84.233 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -874.969041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.969041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.969041 (E_RNA) where: Base-Base interactions energy: -597.593 where: short stacking energy: -240.609 Base-Backbone interact. energy: -0.702 local terms energy: -276.673436 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -77.841 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -862.188690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.188690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.188690 (E_RNA) where: Base-Base interactions energy: -605.509 where: short stacking energy: -241.965 Base-Backbone interact. energy: -0.157 local terms energy: -256.523321 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -73.003 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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -863.239822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.239822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.239822 (E_RNA) where: Base-Base interactions energy: -595.848 where: short stacking energy: -250.604 Base-Backbone interact. energy: 0.178 local terms energy: -267.569347 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -76.466 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: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -781.309229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.309229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.309229 (E_RNA) where: Base-Base interactions energy: -540.858 where: short stacking energy: -224.205 Base-Backbone interact. energy: 3.212 local terms energy: -243.663342 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -65.493 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -750.564808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.564808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.564808 (E_RNA) where: Base-Base interactions energy: -498.864 where: short stacking energy: -207.023 Base-Backbone interact. energy: -0.340 local terms energy: -251.361125 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -69.337 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: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -649.370501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.370501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.370501 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.264 local terms energy: -228.065888 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -60.387 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -593.581017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.581017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581017 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -160.505 Base-Backbone interact. energy: -1.437 local terms energy: -197.465374 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -401.491959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.491959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.491959 (E_RNA) where: Base-Base interactions energy: -233.722 where: short stacking energy: -124.638 Base-Backbone interact. energy: -1.511 local terms energy: -166.258976 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -6.877 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -211.818905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.818905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.818905 (E_RNA) where: Base-Base interactions energy: -68.612 where: short stacking energy: -64.063 Base-Backbone interact. energy: -1.041 local terms energy: -142.165988 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -13.477 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -912.510791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.510791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.510791 (E_RNA) where: Base-Base interactions energy: -629.218 where: short stacking energy: -277.781 Base-Backbone interact. energy: -1.536 local terms energy: -281.756461 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -87.331 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: 150 Temperature: 0.950000 Total energy: -895.004408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.004408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.004408 (E_RNA) where: Base-Base interactions energy: -620.670 where: short stacking energy: -238.806 Base-Backbone interact. energy: -0.381 local terms energy: -273.953321 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -871.045262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.045262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.045262 (E_RNA) where: Base-Base interactions energy: -591.094 where: short stacking energy: -247.351 Base-Backbone interact. energy: -0.747 local terms energy: -279.204764 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -844.254188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.254188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.254188 (E_RNA) where: Base-Base interactions energy: -586.308 where: short stacking energy: -240.707 Base-Backbone interact. energy: -0.006 local terms energy: -257.939405 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -83.205 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -761.901368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.901368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.901368 (E_RNA) where: Base-Base interactions energy: -531.603 where: short stacking energy: -231.229 Base-Backbone interact. energy: -0.262 local terms energy: -230.036264 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -68.587 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -736.957370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.957370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.957370 (E_RNA) where: Base-Base interactions energy: -496.926 where: short stacking energy: -195.439 Base-Backbone interact. energy: -1.497 local terms energy: -238.534746 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -67.379 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: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -598.188399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.188399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188399 (E_RNA) where: Base-Base interactions energy: -388.521 where: short stacking energy: -161.424 Base-Backbone interact. energy: -1.812 local terms energy: -207.855424 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -39.868 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -629.958453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.958453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.958453 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -175.277 Base-Backbone interact. energy: -1.419 local terms energy: -207.148501 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -54.997 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -376.699045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.699045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.699045 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.471 local terms energy: -149.381298 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -17.611 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -218.979655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.979655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.979655 (E_RNA) where: Base-Base interactions energy: -80.017 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.622 local terms energy: -138.339824 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: 10.942 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -906.234119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.234119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.234119 (E_RNA) where: Base-Base interactions energy: -621.515 where: short stacking energy: -273.767 Base-Backbone interact. energy: -0.110 local terms energy: -284.608614 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -92.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -891.197156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.197156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.197156 (E_RNA) where: Base-Base interactions energy: -609.990 where: short stacking energy: -257.592 Base-Backbone interact. energy: 0.546 local terms energy: -281.753653 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -85.819 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -869.836206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.836206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.836206 (E_RNA) where: Base-Base interactions energy: -603.986 where: short stacking energy: -235.400 Base-Backbone interact. energy: -0.375 local terms energy: -265.475163 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -76.092 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -796.049669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.049669 (E_RNA) where: Base-Base interactions energy: -527.615 where: short stacking energy: -235.063 Base-Backbone interact. energy: -0.249 local terms energy: -268.186067 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -73.308 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -804.640530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.640530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.640530 (E_RNA) where: Base-Base interactions energy: -556.554 where: short stacking energy: -239.130 Base-Backbone interact. energy: -0.492 local terms energy: -247.594888 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -68.560 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -749.992918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.992918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.992918 (E_RNA) where: Base-Base interactions energy: -534.560 where: short stacking energy: -206.478 Base-Backbone interact. energy: -0.760 local terms energy: -214.673423 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -52.362 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -612.508200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508200 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -179.727 Base-Backbone interact. energy: -1.032 local terms energy: -200.405870 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -634.427507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.427507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.427507 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -181.192 Base-Backbone interact. energy: -0.405 local terms energy: -204.886541 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -46.262 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -386.639280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.639280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.639280 (E_RNA) where: Base-Base interactions energy: -205.822 where: short stacking energy: -105.178 Base-Backbone interact. energy: -0.056 local terms energy: -180.761043 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -19.059 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: 151 Temperature: 1.350000 Total energy: -204.883092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.883092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.883092 (E_RNA) where: Base-Base interactions energy: -84.227 where: short stacking energy: -57.620 Base-Backbone interact. energy: 0.040 local terms energy: -120.695615 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: 8.682 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: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -906.555929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.555929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.555929 (E_RNA) where: Base-Base interactions energy: -618.284 where: short stacking energy: -265.034 Base-Backbone interact. energy: -0.712 local terms energy: -287.560285 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -86.378 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -889.035622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.035622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.035622 (E_RNA) where: Base-Base interactions energy: -619.050 where: short stacking energy: -271.983 Base-Backbone interact. energy: -0.422 local terms energy: -269.563413 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -86.328 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: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -875.712091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.712091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.712091 (E_RNA) where: Base-Base interactions energy: -605.363 where: short stacking energy: -236.950 Base-Backbone interact. energy: 0.303 local terms energy: -270.651962 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -783.252589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.252589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.252589 (E_RNA) where: Base-Base interactions energy: -541.244 where: short stacking energy: -250.535 Base-Backbone interact. energy: -0.473 local terms energy: -241.535121 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -75.833 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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -809.347890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.347890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.347890 (E_RNA) where: Base-Base interactions energy: -556.486 where: short stacking energy: -242.095 Base-Backbone interact. energy: -0.249 local terms energy: -252.613026 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -75.748 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -722.476363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.476363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.476363 (E_RNA) where: Base-Base interactions energy: -496.641 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.637 local terms energy: -225.197910 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -651.169423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.169423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.169423 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -190.857 Base-Backbone interact. energy: -0.424 local terms energy: -232.033220 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -57.664 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -582.310795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310795 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -158.923 Base-Backbone interact. energy: 0.620 local terms energy: -209.592367 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -38.424 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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -420.838666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.838666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.838666 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.833 local terms energy: -164.163441 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -218.897292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.897292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.897292 (E_RNA) where: Base-Base interactions energy: -82.843 where: short stacking energy: -62.015 Base-Backbone interact. energy: -3.939 local terms energy: -132.114893 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.228 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -911.029033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.029033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.029033 (E_RNA) where: Base-Base interactions energy: -617.122 where: short stacking energy: -274.246 Base-Backbone interact. energy: -1.550 local terms energy: -292.357500 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -890.080225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.080225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.080225 (E_RNA) where: Base-Base interactions energy: -621.159 where: short stacking energy: -266.775 Base-Backbone interact. energy: -0.117 local terms energy: -268.803447 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -83.662 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -884.111089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.111089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.111089 (E_RNA) where: Base-Base interactions energy: -608.543 where: short stacking energy: -255.602 Base-Backbone interact. energy: -0.812 local terms energy: -274.755922 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -79.942 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -808.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.865700 (E_RNA) where: Base-Base interactions energy: -539.336 where: short stacking energy: -243.639 Base-Backbone interact. energy: -0.208 local terms energy: -269.322435 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -76.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -812.633910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.633910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.633910 (E_RNA) where: Base-Base interactions energy: -542.870 where: short stacking energy: -229.615 Base-Backbone interact. energy: 0.213 local terms energy: -269.976951 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -77.089 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -723.651320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.651320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.651320 (E_RNA) where: Base-Base interactions energy: -500.902 where: short stacking energy: -199.628 Base-Backbone interact. energy: -0.032 local terms energy: -222.717632 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -61.456 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -661.823611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.823611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.823611 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -201.625 Base-Backbone interact. energy: -0.483 local terms energy: -216.152480 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -64.004 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -568.468787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468787 (E_RNA) where: Base-Base interactions energy: -375.390 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.931 local terms energy: -192.148160 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -34.743 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -401.439099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.439099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.439099 (E_RNA) where: Base-Base interactions energy: -225.938 where: short stacking energy: -110.396 Base-Backbone interact. energy: -1.753 local terms energy: -173.748108 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -215.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.967210 (E_RNA) where: Base-Base interactions energy: -73.473 where: short stacking energy: -65.819 Base-Backbone interact. energy: 1.272 local terms energy: -143.766889 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: 1.862 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -896.219705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.219705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.219705 (E_RNA) where: Base-Base interactions energy: -608.615 where: short stacking energy: -274.276 Base-Backbone interact. energy: -0.169 local terms energy: -287.435446 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -88.376 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -885.865106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.865106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.865106 (E_RNA) where: Base-Base interactions energy: -620.385 where: short stacking energy: -263.751 Base-Backbone interact. energy: -0.234 local terms energy: -265.246729 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -77.074 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -883.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.525011 (E_RNA) where: Base-Base interactions energy: -608.185 where: short stacking energy: -253.506 Base-Backbone interact. energy: -0.113 local terms energy: -275.227200 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -85.165 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -790.614349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.614349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.614349 (E_RNA) where: Base-Base interactions energy: -537.914 where: short stacking energy: -224.029 Base-Backbone interact. energy: -0.724 local terms energy: -251.976233 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -72.931 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: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -823.675003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.675003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.675003 (E_RNA) where: Base-Base interactions energy: -590.794 where: short stacking energy: -247.991 Base-Backbone interact. energy: -0.573 local terms energy: -232.307510 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -74.667 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -712.631169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.631169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.631169 (E_RNA) where: Base-Base interactions energy: -483.390 where: short stacking energy: -202.323 Base-Backbone interact. energy: -0.901 local terms energy: -228.339807 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -58.009 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -640.920797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.920797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.920797 (E_RNA) where: Base-Base interactions energy: -437.911 where: short stacking energy: -191.606 Base-Backbone interact. energy: -0.695 local terms energy: -202.314604 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -54.028 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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -527.320856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.320856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.320856 (E_RNA) where: Base-Base interactions energy: -344.553 where: short stacking energy: -148.961 Base-Backbone interact. energy: 0.333 local terms energy: -183.100409 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -426.602080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.602080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.602080 (E_RNA) where: Base-Base interactions energy: -251.229 where: short stacking energy: -105.585 Base-Backbone interact. energy: 0.232 local terms energy: -175.604957 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -31.834 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -214.143517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.143517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.143517 (E_RNA) where: Base-Base interactions energy: -66.677 where: short stacking energy: -63.991 Base-Backbone interact. energy: 1.974 local terms energy: -149.440119 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -0.849 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -913.136247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.136247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.136247 (E_RNA) where: Base-Base interactions energy: -628.921 where: short stacking energy: -282.801 Base-Backbone interact. energy: -0.271 local terms energy: -283.944608 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -88.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -893.828731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.828731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.828731 (E_RNA) where: Base-Base interactions energy: -618.631 where: short stacking energy: -274.168 Base-Backbone interact. energy: -0.990 local terms energy: -274.206862 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -81.873 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -865.066876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.066876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.066876 (E_RNA) where: Base-Base interactions energy: -590.811 where: short stacking energy: -241.431 Base-Backbone interact. energy: -0.458 local terms energy: -273.798518 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -77.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -841.848848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.848848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.848848 (E_RNA) where: Base-Base interactions energy: -574.034 where: short stacking energy: -254.993 Base-Backbone interact. energy: -0.339 local terms energy: -267.476282 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -75.827 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -785.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.700486 (E_RNA) where: Base-Base interactions energy: -523.376 where: short stacking energy: -232.175 Base-Backbone interact. energy: 0.409 local terms energy: -262.733240 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -69.851 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -666.847319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.847319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.847319 (E_RNA) where: Base-Base interactions energy: -451.858 where: short stacking energy: -193.404 Base-Backbone interact. energy: -0.378 local terms energy: -214.611238 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -694.422687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.422687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.422687 (E_RNA) where: Base-Base interactions energy: -480.711 where: short stacking energy: -203.054 Base-Backbone interact. energy: -1.072 local terms energy: -212.640047 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -63.227 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -573.168854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168854 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -157.561 Base-Backbone interact. energy: 2.107 local terms energy: -195.879650 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -40.623 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -418.888618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.888618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.888618 (E_RNA) where: Base-Base interactions energy: -240.162 where: short stacking energy: -125.114 Base-Backbone interact. energy: 2.745 local terms energy: -181.472067 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -26.756 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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -222.415155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.415155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.415155 (E_RNA) where: Base-Base interactions energy: -76.971 where: short stacking energy: -60.255 Base-Backbone interact. energy: 1.495 local terms energy: -146.939437 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -6.546 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -896.499305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.499305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.499305 (E_RNA) where: Base-Base interactions energy: -604.951 where: short stacking energy: -264.995 Base-Backbone interact. energy: -1.274 local terms energy: -290.273980 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -86.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -887.046295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.046295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.046295 (E_RNA) where: Base-Base interactions energy: -604.672 where: short stacking energy: -247.995 Base-Backbone interact. energy: -0.843 local terms energy: -281.530471 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -80.030 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: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -866.659678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.659678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.659678 (E_RNA) where: Base-Base interactions energy: -604.387 where: short stacking energy: -245.183 Base-Backbone interact. energy: -0.362 local terms energy: -261.911183 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -74.167 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: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -833.676711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.676711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.676711 (E_RNA) where: Base-Base interactions energy: -570.891 where: short stacking energy: -245.654 Base-Backbone interact. energy: -0.138 local terms energy: -262.647464 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -76.894 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -775.986661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.986661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.986661 (E_RNA) where: Base-Base interactions energy: -522.538 where: short stacking energy: -233.227 Base-Backbone interact. energy: -0.509 local terms energy: -252.940206 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -78.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -649.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.625501 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -203.682 Base-Backbone interact. energy: -0.391 local terms energy: -224.600650 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -52.454 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: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -650.342713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.342713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.342713 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -184.759 Base-Backbone interact. energy: 1.299 local terms energy: -222.566255 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -49.877 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -603.483302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.483302 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -166.062 Base-Backbone interact. energy: -2.451 local terms energy: -186.052719 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -39.375 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -393.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.241234 (E_RNA) where: Base-Base interactions energy: -224.524 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.196 local terms energy: -168.520626 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -14.792 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -209.408601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.408601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.408601 (E_RNA) where: Base-Base interactions energy: -74.167 where: short stacking energy: -42.880 Base-Backbone interact. energy: -1.014 local terms energy: -134.227263 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: 15.695 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -907.865738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.865738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.865738 (E_RNA) where: Base-Base interactions energy: -616.064 where: short stacking energy: -267.798 Base-Backbone interact. energy: -0.181 local terms energy: -291.620433 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -89.264 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: 157 Temperature: 0.950000 Total energy: -875.343994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.343994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.343994 (E_RNA) where: Base-Base interactions energy: -600.690 where: short stacking energy: -244.335 Base-Backbone interact. energy: -0.359 local terms energy: -274.294957 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -80.391 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -874.601242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.601242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.601242 (E_RNA) where: Base-Base interactions energy: -603.589 where: short stacking energy: -263.463 Base-Backbone interact. energy: -0.474 local terms energy: -270.538107 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -87.685 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -834.502166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.502166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.502166 (E_RNA) where: Base-Base interactions energy: -579.465 where: short stacking energy: -248.770 Base-Backbone interact. energy: -0.744 local terms energy: -254.293466 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -763.769764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.769764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.769764 (E_RNA) where: Base-Base interactions energy: -523.963 where: short stacking energy: -230.281 Base-Backbone interact. energy: 0.333 local terms energy: -240.140450 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -669.363098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.363098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.363098 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -186.943 Base-Backbone interact. energy: 0.334 local terms energy: -229.924154 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -54.593 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -669.805616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.805616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.805616 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -198.627 Base-Backbone interact. energy: -0.521 local terms energy: -236.396602 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -616.648790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.648790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.648790 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -192.005 Base-Backbone interact. energy: -0.964 local terms energy: -207.300068 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -50.595 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -406.402479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.402479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.402479 (E_RNA) where: Base-Base interactions energy: -248.921 where: short stacking energy: -120.617 Base-Backbone interact. energy: 0.792 local terms energy: -158.274128 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -23.186 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -221.142357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.142357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.142357 (E_RNA) where: Base-Base interactions energy: -72.952 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.773 local terms energy: -147.417586 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: 10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -915.814032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.814032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.814032 (E_RNA) where: Base-Base interactions energy: -631.149 where: short stacking energy: -268.170 Base-Backbone interact. energy: -0.030 local terms energy: -284.634818 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -83.253 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: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -860.348911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.348911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.348911 (E_RNA) where: Base-Base interactions energy: -579.086 where: short stacking energy: -250.700 Base-Backbone interact. energy: -0.481 local terms energy: -280.781569 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -866.248045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.248045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.248045 (E_RNA) where: Base-Base interactions energy: -596.911 where: short stacking energy: -250.833 Base-Backbone interact. energy: -1.220 local terms energy: -268.117118 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -818.500770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.500770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.500770 (E_RNA) where: Base-Base interactions energy: -567.899 where: short stacking energy: -237.605 Base-Backbone interact. energy: -0.588 local terms energy: -250.013700 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -783.606858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.606858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.606858 (E_RNA) where: Base-Base interactions energy: -548.976 where: short stacking energy: -231.326 Base-Backbone interact. energy: -0.361 local terms energy: -234.269104 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -676.637904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.637904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.637904 (E_RNA) where: Base-Base interactions energy: -455.085 where: short stacking energy: -185.153 Base-Backbone interact. energy: 4.255 local terms energy: -225.807560 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -666.401510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.401510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.401510 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -199.738 Base-Backbone interact. energy: -0.425 local terms energy: -240.761910 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -59.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -597.080493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.080493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080493 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.064 local terms energy: -199.966645 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -40.484 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -454.718337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.718337 (E_RNA) where: Base-Base interactions energy: -301.409 where: short stacking energy: -128.822 Base-Backbone interact. energy: -0.173 local terms energy: -153.136444 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -24.286 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -211.781688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.781688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.781688 (E_RNA) where: Base-Base interactions energy: -69.337 where: short stacking energy: -58.571 Base-Backbone interact. energy: 0.945 local terms energy: -143.389122 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: 9.741 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -899.693760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.693760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.693760 (E_RNA) where: Base-Base interactions energy: -608.689 where: short stacking energy: -272.561 Base-Backbone interact. energy: -1.006 local terms energy: -289.998344 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -83.905 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -899.365799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.365799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.365799 (E_RNA) where: Base-Base interactions energy: -607.014 where: short stacking energy: -267.929 Base-Backbone interact. energy: -0.393 local terms energy: -291.959217 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -84.205 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: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -863.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.468398 (E_RNA) where: Base-Base interactions energy: -593.241 where: short stacking energy: -245.866 Base-Backbone interact. energy: -0.187 local terms energy: -270.041018 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -79.727 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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -849.408687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.408687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.408687 (E_RNA) where: Base-Base interactions energy: -586.901 where: short stacking energy: -250.913 Base-Backbone interact. energy: -0.726 local terms energy: -261.781539 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -77.756 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -788.885490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.885490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.885490 (E_RNA) where: Base-Base interactions energy: -532.078 where: short stacking energy: -242.013 Base-Backbone interact. energy: -0.509 local terms energy: -256.298346 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -82.125 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -656.443702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.443702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.443702 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -193.292 Base-Backbone interact. energy: -2.797 local terms energy: -220.898029 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -53.787 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -668.341169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.341169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.341169 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -179.627 Base-Backbone interact. energy: -2.094 local terms energy: -219.390214 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -52.481 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: 159 Temperature: 1.250000 Total energy: -485.195270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.195270 (E_RNA) where: Base-Base interactions energy: -315.193 where: short stacking energy: -130.726 Base-Backbone interact. energy: -1.390 local terms energy: -168.612654 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -29.059 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -570.018765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.018765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018765 (E_RNA) where: Base-Base interactions energy: -365.404 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.995 local terms energy: -203.620031 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -50.680 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -204.644542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.644542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.644542 (E_RNA) where: Base-Base interactions energy: -68.362 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.792 local terms energy: -135.491026 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: 9.871 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -904.023657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.023657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.023657 (E_RNA) where: Base-Base interactions energy: -613.245 where: short stacking energy: -262.212 Base-Backbone interact. energy: -0.341 local terms energy: -290.438437 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -82.206 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -878.870503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.870503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.870503 (E_RNA) where: Base-Base interactions energy: -587.502 where: short stacking energy: -249.259 Base-Backbone interact. energy: -0.824 local terms energy: -290.544541 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -79.228 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -873.498854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.498854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.498854 (E_RNA) where: Base-Base interactions energy: -596.026 where: short stacking energy: -260.695 Base-Backbone interact. energy: 0.227 local terms energy: -277.700518 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -82.266 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: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -855.501868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.501868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.501868 (E_RNA) where: Base-Base interactions energy: -594.571 where: short stacking energy: -236.960 Base-Backbone interact. energy: -0.566 local terms energy: -260.364722 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -81.962 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -801.966098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.966098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.966098 (E_RNA) where: Base-Base interactions energy: -538.877 where: short stacking energy: -231.775 Base-Backbone interact. energy: -0.073 local terms energy: -263.016118 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -75.776 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: 160 Temperature: 1.150000 Total energy: -695.814472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.814472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.814472 (E_RNA) where: Base-Base interactions energy: -471.857 where: short stacking energy: -204.030 Base-Backbone interact. energy: -1.378 local terms energy: -222.579198 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -55.817 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -662.390594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.390594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.390594 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -184.196 Base-Backbone interact. energy: -1.258 local terms energy: -232.548630 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -490.958241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.958241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958241 (E_RNA) where: Base-Base interactions energy: -313.552 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.728 local terms energy: -176.678362 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -34.627 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -542.595337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.595337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595337 (E_RNA) where: Base-Base interactions energy: -351.039 where: short stacking energy: -145.928 Base-Backbone interact. energy: -1.009 local terms energy: -190.547248 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -40.630 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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -227.679329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.679329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.679329 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -52.185 Base-Backbone interact. energy: 0.790 local terms energy: -167.359006 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: 2.538 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -893.164533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.164533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.164533 (E_RNA) where: Base-Base interactions energy: -596.529 where: short stacking energy: -266.816 Base-Backbone interact. energy: -0.312 local terms energy: -296.323702 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -83.991 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -872.527556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.527556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.527556 (E_RNA) where: Base-Base interactions energy: -589.677 where: short stacking energy: -255.602 Base-Backbone interact. energy: -0.028 local terms energy: -282.822221 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -83.128 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -870.318826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.318826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.318826 (E_RNA) where: Base-Base interactions energy: -594.997 where: short stacking energy: -255.108 Base-Backbone interact. energy: -0.050 local terms energy: -275.272239 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -82.668 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -855.450976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.450976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.450976 (E_RNA) where: Base-Base interactions energy: -590.213 where: short stacking energy: -247.486 Base-Backbone interact. energy: -0.396 local terms energy: -264.841534 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -82.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -775.227979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.227979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.227979 (E_RNA) where: Base-Base interactions energy: -531.566 where: short stacking energy: -239.058 Base-Backbone interact. energy: -0.261 local terms energy: -243.400500 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -79.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -722.585665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.585665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.585665 (E_RNA) where: Base-Base interactions energy: -481.675 where: short stacking energy: -208.878 Base-Backbone interact. energy: -0.761 local terms energy: -240.149926 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -646.375728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.375728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.375728 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -195.657 Base-Backbone interact. energy: -1.951 local terms energy: -204.641868 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -470.645024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.645024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.645024 (E_RNA) where: Base-Base interactions energy: -271.179 where: short stacking energy: -139.133 Base-Backbone interact. energy: 1.254 local terms energy: -200.719765 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -33.347 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: 161 Temperature: 1.300000 Total energy: -530.004735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.004735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.004735 (E_RNA) where: Base-Base interactions energy: -345.935 where: short stacking energy: -146.362 Base-Backbone interact. energy: 0.898 local terms energy: -184.967871 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -197.627209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.627209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.627209 (E_RNA) where: Base-Base interactions energy: -61.337 where: short stacking energy: -51.363 Base-Backbone interact. energy: -1.000 local terms energy: -135.290684 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 8.962 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -914.827555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.827555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.827555 (E_RNA) where: Base-Base interactions energy: -633.503 where: short stacking energy: -264.650 Base-Backbone interact. energy: -0.162 local terms energy: -281.161837 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -84.562 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -883.868729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.868729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.868729 (E_RNA) where: Base-Base interactions energy: -598.665 where: short stacking energy: -251.668 Base-Backbone interact. energy: -1.415 local terms energy: -283.788737 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -85.582 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -874.684652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.684652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.684652 (E_RNA) where: Base-Base interactions energy: -599.734 where: short stacking energy: -261.401 Base-Backbone interact. energy: -0.889 local terms energy: -274.061729 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -80.345 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -847.983266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.983266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.983266 (E_RNA) where: Base-Base interactions energy: -587.986 where: short stacking energy: -264.930 Base-Backbone interact. energy: -0.658 local terms energy: -259.339365 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -790.561543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.561543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.561543 (E_RNA) where: Base-Base interactions energy: -548.667 where: short stacking energy: -240.308 Base-Backbone interact. energy: 0.805 local terms energy: -242.699815 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -70.126 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -684.535055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.535055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.535055 (E_RNA) where: Base-Base interactions energy: -443.969 where: short stacking energy: -199.326 Base-Backbone interact. energy: -0.974 local terms energy: -239.592185 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -67.352 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: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -618.369444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.369444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.369444 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.888 local terms energy: -219.855124 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -46.997 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -485.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.760463 (E_RNA) where: Base-Base interactions energy: -297.575 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.183 local terms energy: -188.002903 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -520.854482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.854482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.854482 (E_RNA) where: Base-Base interactions energy: -327.866 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.697 local terms energy: -193.685835 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -34.888 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: 162 Temperature: 1.350000 Total energy: -203.112245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.112245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.112245 (E_RNA) where: Base-Base interactions energy: -58.129 where: short stacking energy: -54.145 Base-Backbone interact. energy: -0.990 local terms energy: -143.993037 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: 11.601 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -914.628987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.628987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.628987 (E_RNA) where: Base-Base interactions energy: -622.946 where: short stacking energy: -274.084 Base-Backbone interact. energy: -0.013 local terms energy: -291.670037 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -87.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -872.643769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.643769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.643769 (E_RNA) where: Base-Base interactions energy: -605.776 where: short stacking energy: -244.885 Base-Backbone interact. energy: -1.618 local terms energy: -265.250666 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -76.237 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: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -868.072514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.072514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.072514 (E_RNA) where: Base-Base interactions energy: -588.477 where: short stacking energy: -262.112 Base-Backbone interact. energy: -1.916 local terms energy: -277.679642 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -82.736 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -838.131190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.131190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.131190 (E_RNA) where: Base-Base interactions energy: -580.179 where: short stacking energy: -233.673 Base-Backbone interact. energy: -0.167 local terms energy: -257.785179 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -79.045 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -795.795400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.795400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.795400 (E_RNA) where: Base-Base interactions energy: -556.133 where: short stacking energy: -253.439 Base-Backbone interact. energy: -0.923 local terms energy: -238.740177 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -80.454 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -655.896075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.896075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.896075 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.247 local terms energy: -223.343082 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -53.350 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -614.829707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.829707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.829707 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -192.173 Base-Backbone interact. energy: -0.317 local terms energy: -227.476644 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -52.053 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -578.437375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437375 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -159.958 Base-Backbone interact. energy: 1.159 local terms energy: -201.728617 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -45.436 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -472.186044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.186044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.186044 (E_RNA) where: Base-Base interactions energy: -298.737 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.782 local terms energy: -172.666957 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -19.875 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: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -207.896508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.896508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.896508 (E_RNA) where: Base-Base interactions energy: -64.945 where: short stacking energy: -49.747 Base-Backbone interact. energy: 1.682 local terms energy: -144.633406 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: 0.618 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -917.333576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.333576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.333576 (E_RNA) where: Base-Base interactions energy: -641.456 where: short stacking energy: -277.920 Base-Backbone interact. energy: -0.470 local terms energy: -275.407996 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -83.557 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -894.158069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.158069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.158069 (E_RNA) where: Base-Base interactions energy: -627.531 where: short stacking energy: -264.390 Base-Backbone interact. energy: -0.227 local terms energy: -266.400221 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -78.549 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: 164 Temperature: 1.000000 Total energy: -882.156149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.156149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.156149 (E_RNA) where: Base-Base interactions energy: -608.415 where: short stacking energy: -276.332 Base-Backbone interact. energy: -0.734 local terms energy: -273.007203 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -86.998 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -842.589472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.589472 (E_RNA) where: Base-Base interactions energy: -574.437 where: short stacking energy: -238.800 Base-Backbone interact. energy: -0.638 local terms energy: -267.515201 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -81.546 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -785.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.173827 (E_RNA) where: Base-Base interactions energy: -530.903 where: short stacking energy: -231.531 Base-Backbone interact. energy: 0.439 local terms energy: -254.709236 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -74.364 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -681.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.562008 (E_RNA) where: Base-Base interactions energy: -469.409 where: short stacking energy: -201.066 Base-Backbone interact. energy: 4.338 local terms energy: -216.491102 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -54.992 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: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -596.458023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.458023 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -181.791 Base-Backbone interact. energy: -1.401 local terms energy: -201.199863 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -561.744125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.744125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744125 (E_RNA) where: Base-Base interactions energy: -360.722 where: short stacking energy: -165.907 Base-Backbone interact. energy: 0.030 local terms energy: -201.052405 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -45.586 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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -463.953293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.953293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953293 (E_RNA) where: Base-Base interactions energy: -286.774 where: short stacking energy: -115.388 Base-Backbone interact. energy: -1.033 local terms energy: -176.146471 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -24.117 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -213.578775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.578775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.578775 (E_RNA) where: Base-Base interactions energy: -72.523 where: short stacking energy: -61.539 Base-Backbone interact. energy: 1.730 local terms energy: -142.785716 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -0.272 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -928.593534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.593534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.593534 (E_RNA) where: Base-Base interactions energy: -628.998 where: short stacking energy: -274.785 Base-Backbone interact. energy: -0.473 local terms energy: -299.122497 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -89.648 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -899.756645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.756645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.756645 (E_RNA) where: Base-Base interactions energy: -624.112 where: short stacking energy: -258.450 Base-Backbone interact. energy: -0.863 local terms energy: -274.781650 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -82.587 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -889.521493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.521493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.521493 (E_RNA) where: Base-Base interactions energy: -613.472 where: short stacking energy: -284.052 Base-Backbone interact. energy: -1.598 local terms energy: -274.451624 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -88.314 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -830.011320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.011320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.011320 (E_RNA) where: Base-Base interactions energy: -563.377 where: short stacking energy: -240.931 Base-Backbone interact. energy: -0.287 local terms energy: -266.347259 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -78.647 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: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -786.628043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.628043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.628043 (E_RNA) where: Base-Base interactions energy: -549.962 where: short stacking energy: -241.644 Base-Backbone interact. energy: -0.211 local terms energy: -236.455400 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -65.664 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -680.906315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.906315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.906315 (E_RNA) where: Base-Base interactions energy: -454.642 where: short stacking energy: -199.621 Base-Backbone interact. energy: -0.682 local terms energy: -225.582474 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -57.573 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -631.352056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.352056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352056 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -166.161 Base-Backbone interact. energy: -1.229 local terms energy: -206.333505 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -41.473 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -565.467122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467122 (E_RNA) where: Base-Base interactions energy: -353.306 where: short stacking energy: -140.517 Base-Backbone interact. energy: -1.315 local terms energy: -210.845599 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -32.231 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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -445.758445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.758445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.758445 (E_RNA) where: Base-Base interactions energy: -258.464 where: short stacking energy: -128.984 Base-Backbone interact. energy: -0.548 local terms energy: -186.746133 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -35.940 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -214.759872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.759872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.759872 (E_RNA) where: Base-Base interactions energy: -75.291 where: short stacking energy: -54.694 Base-Backbone interact. energy: -0.903 local terms energy: -138.565931 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: 11.333 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -932.861049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.861049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.861049 (E_RNA) where: Base-Base interactions energy: -648.408 where: short stacking energy: -280.466 Base-Backbone interact. energy: -0.255 local terms energy: -284.197470 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -82.506 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: 166 Temperature: 0.950000 Total energy: -895.963854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.963854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.963854 (E_RNA) where: Base-Base interactions energy: -608.732 where: short stacking energy: -266.780 Base-Backbone interact. energy: -0.747 local terms energy: -286.485069 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -874.141310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.141310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.141310 (E_RNA) where: Base-Base interactions energy: -589.352 where: short stacking energy: -253.566 Base-Backbone interact. energy: -0.690 local terms energy: -284.099246 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -82.468 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -856.580645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.580645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.580645 (E_RNA) where: Base-Base interactions energy: -589.268 where: short stacking energy: -235.254 Base-Backbone interact. energy: 0.042 local terms energy: -267.354341 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -74.770 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -786.301039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.301039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.301039 (E_RNA) where: Base-Base interactions energy: -536.407 where: short stacking energy: -239.473 Base-Backbone interact. energy: -0.223 local terms energy: -249.671404 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -83.104 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -666.892379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.892379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.892379 (E_RNA) where: Base-Base interactions energy: -448.977 where: short stacking energy: -193.401 Base-Backbone interact. energy: -0.262 local terms energy: -217.653582 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -55.795 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -632.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.009368 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -182.637 Base-Backbone interact. energy: 0.157 local terms energy: -218.252490 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -54.289 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -581.910260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910260 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.386 local terms energy: -195.410828 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.963 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -475.794749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.794749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.794749 (E_RNA) where: Base-Base interactions energy: -303.690 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.314 local terms energy: -171.790837 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -31.904 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -245.627952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.627952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.627952 (E_RNA) where: Base-Base interactions energy: -101.771 where: short stacking energy: -77.585 Base-Backbone interact. energy: 0.027 local terms energy: -143.884192 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -32.764 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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -910.786358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.786358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.786358 (E_RNA) where: Base-Base interactions energy: -640.137 where: short stacking energy: -272.345 Base-Backbone interact. energy: -0.686 local terms energy: -269.962774 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -81.033 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -902.222790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.222790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.222790 (E_RNA) where: Base-Base interactions energy: -643.722 where: short stacking energy: -272.988 Base-Backbone interact. energy: -1.021 local terms energy: -257.479478 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -79.452 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: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -861.625506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.625506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.625506 (E_RNA) where: Base-Base interactions energy: -592.500 where: short stacking energy: -249.393 Base-Backbone interact. energy: -0.578 local terms energy: -268.547377 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -83.608 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: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -795.182379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.182379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.182379 (E_RNA) where: Base-Base interactions energy: -536.229 where: short stacking energy: -237.924 Base-Backbone interact. energy: -0.992 local terms energy: -257.961262 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -76.160 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -813.415681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.415681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.415681 (E_RNA) where: Base-Base interactions energy: -546.100 where: short stacking energy: -238.790 Base-Backbone interact. energy: 0.173 local terms energy: -267.488585 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -80.944 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -657.735374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.735374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.735374 (E_RNA) where: Base-Base interactions energy: -446.781 where: short stacking energy: -192.683 Base-Backbone interact. energy: -1.392 local terms energy: -209.562330 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -57.282 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -637.076416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.076416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.076416 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -193.816 Base-Backbone interact. energy: 0.160 local terms energy: -210.568960 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -55.330 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -599.508819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508819 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -170.262 Base-Backbone interact. energy: 2.578 local terms energy: -199.397776 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -44.775 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -436.559245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.559245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.559245 (E_RNA) where: Base-Base interactions energy: -276.493 where: short stacking energy: -125.307 Base-Backbone interact. energy: -1.645 local terms energy: -158.421368 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.844 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -231.288715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.288715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.288715 (E_RNA) where: Base-Base interactions energy: -108.836 where: short stacking energy: -61.909 Base-Backbone interact. energy: -1.179 local terms energy: -121.273504 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: 14.833 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -910.560806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.560806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.560806 (E_RNA) where: Base-Base interactions energy: -648.692 where: short stacking energy: -270.999 Base-Backbone interact. energy: -0.463 local terms energy: -261.406247 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -901.574530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.574530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.574530 (E_RNA) where: Base-Base interactions energy: -623.527 where: short stacking energy: -260.525 Base-Backbone interact. energy: -0.135 local terms energy: -277.912036 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -82.784 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -855.893647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.893647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.893647 (E_RNA) where: Base-Base interactions energy: -592.097 where: short stacking energy: -237.231 Base-Backbone interact. energy: -0.902 local terms energy: -262.894713 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -845.734057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.734057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.734057 (E_RNA) where: Base-Base interactions energy: -578.693 where: short stacking energy: -246.485 Base-Backbone interact. energy: -0.147 local terms energy: -266.894008 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -810.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.212024 (E_RNA) where: Base-Base interactions energy: -546.040 where: short stacking energy: -247.227 Base-Backbone interact. energy: -1.160 local terms energy: -263.011892 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -620.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.379847 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -167.184 Base-Backbone interact. energy: -1.057 local terms energy: -218.899709 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -46.244 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -595.783095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.783095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783095 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.663 local terms energy: -205.186164 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -37.274 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -668.635755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.635755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.635755 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -199.460 Base-Backbone interact. energy: 0.915 local terms energy: -228.519018 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -52.817 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -462.385893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.385893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.385893 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.736 local terms energy: -164.607310 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -24.817 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -205.712455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.712455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.712455 (E_RNA) where: Base-Base interactions energy: -78.208 where: short stacking energy: -58.205 Base-Backbone interact. energy: 3.335 local terms energy: -130.839046 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: 2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -918.260625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.260625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.260625 (E_RNA) where: Base-Base interactions energy: -643.132 where: short stacking energy: -268.520 Base-Backbone interact. energy: -0.740 local terms energy: -274.388189 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -78.847 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -898.961698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.961698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.961698 (E_RNA) where: Base-Base interactions energy: -620.002 where: short stacking energy: -245.233 Base-Backbone interact. energy: -0.931 local terms energy: -278.027915 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -78.685 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -861.626834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.626834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.626834 (E_RNA) where: Base-Base interactions energy: -606.086 where: short stacking energy: -249.603 Base-Backbone interact. energy: -0.674 local terms energy: -254.867033 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -74.220 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -851.393659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.393659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.393659 (E_RNA) where: Base-Base interactions energy: -577.755 where: short stacking energy: -248.879 Base-Backbone interact. energy: -0.143 local terms energy: -273.495691 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -81.010 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -830.815965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.815965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.815965 (E_RNA) where: Base-Base interactions energy: -589.964 where: short stacking energy: -244.263 Base-Backbone interact. energy: 1.807 local terms energy: -242.658611 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -72.455 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: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -609.213652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.213652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213652 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -200.240 Base-Backbone interact. energy: 0.349 local terms energy: -221.202848 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -56.385 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: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -592.434602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434602 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -181.748 Base-Backbone interact. energy: 2.988 local terms energy: -203.658614 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -652.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.978768 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -194.990 Base-Backbone interact. energy: 1.183 local terms energy: -215.275237 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -52.793 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -507.568684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.568684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.568684 (E_RNA) where: Base-Base interactions energy: -317.253 where: short stacking energy: -141.902 Base-Backbone interact. energy: -1.110 local terms energy: -189.205364 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -265.778891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.778891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.778891 (E_RNA) where: Base-Base interactions energy: -134.967 where: short stacking energy: -75.087 Base-Backbone interact. energy: -1.017 local terms energy: -129.795116 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -905.367949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.367949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.367949 (E_RNA) where: Base-Base interactions energy: -615.236 where: short stacking energy: -267.314 Base-Backbone interact. energy: 0.257 local terms energy: -290.389636 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -81.425 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: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -900.268807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.268807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.268807 (E_RNA) where: Base-Base interactions energy: -618.738 where: short stacking energy: -254.164 Base-Backbone interact. energy: -0.292 local terms energy: -281.238376 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -84.616 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -840.981303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.981303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.981303 (E_RNA) where: Base-Base interactions energy: -582.755 where: short stacking energy: -247.371 Base-Backbone interact. energy: -0.713 local terms energy: -257.513044 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -74.838 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -855.949319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.949319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.949319 (E_RNA) where: Base-Base interactions energy: -592.377 where: short stacking energy: -245.692 Base-Backbone interact. energy: -1.301 local terms energy: -262.270856 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -76.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -833.845518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.845518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.845518 (E_RNA) where: Base-Base interactions energy: -574.842 where: short stacking energy: -244.764 Base-Backbone interact. energy: -0.458 local terms energy: -258.545212 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -75.631 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -639.737938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.737938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.737938 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -186.149 Base-Backbone interact. energy: -0.295 local terms energy: -203.326255 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -642.255520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.255520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.255520 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -179.531 Base-Backbone interact. energy: -0.371 local terms energy: -218.478813 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -587.416347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416347 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -163.735 Base-Backbone interact. energy: 2.033 local terms energy: -212.822770 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -46.672 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: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -463.282323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.282323 (E_RNA) where: Base-Base interactions energy: -292.721 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.124 local terms energy: -170.437572 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -18.756 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -239.783204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.783204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.783204 (E_RNA) where: Base-Base interactions energy: -110.289 where: short stacking energy: -70.268 Base-Backbone interact. energy: -1.297 local terms energy: -128.197343 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -0.816 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -900.145411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.145411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.145411 (E_RNA) where: Base-Base interactions energy: -619.858 where: short stacking energy: -258.595 Base-Backbone interact. energy: -0.131 local terms energy: -280.156167 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -81.350 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -910.169715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.169715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.169715 (E_RNA) where: Base-Base interactions energy: -645.386 where: short stacking energy: -258.039 Base-Backbone interact. energy: -0.106 local terms energy: -264.677716 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -82.372 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: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -817.981857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.981857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.981857 (E_RNA) where: Base-Base interactions energy: -560.622 where: short stacking energy: -229.697 Base-Backbone interact. energy: 0.254 local terms energy: -257.613888 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -74.738 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -850.482191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.482191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.482191 (E_RNA) where: Base-Base interactions energy: -579.582 where: short stacking energy: -245.942 Base-Backbone interact. energy: -0.961 local terms energy: -269.939240 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -78.951 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -843.592262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.592262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.592262 (E_RNA) where: Base-Base interactions energy: -580.023 where: short stacking energy: -254.285 Base-Backbone interact. energy: -0.852 local terms energy: -262.717526 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -83.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -717.696691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.696691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.696691 (E_RNA) where: Base-Base interactions energy: -496.839 where: short stacking energy: -203.799 Base-Backbone interact. energy: 1.784 local terms energy: -222.641069 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -56.960 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -588.613766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613766 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.595 local terms energy: -209.495145 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -47.099 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -606.232752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232752 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -177.893 Base-Backbone interact. energy: 0.936 local terms energy: -193.927410 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -419.870108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.870108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.870108 (E_RNA) where: Base-Base interactions energy: -266.641 where: short stacking energy: -135.971 Base-Backbone interact. energy: 1.083 local terms energy: -154.312022 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -29.966 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -262.937896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.937896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.937896 (E_RNA) where: Base-Base interactions energy: -114.689 where: short stacking energy: -66.935 Base-Backbone interact. energy: -2.732 local terms energy: -145.516453 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: 5.102 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -901.371896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.371896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.371896 (E_RNA) where: Base-Base interactions energy: -614.583 where: short stacking energy: -260.814 Base-Backbone interact. energy: -0.747 local terms energy: -286.041913 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -85.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -887.513301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.513301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.513301 (E_RNA) where: Base-Base interactions energy: -634.039 where: short stacking energy: -268.778 Base-Backbone interact. energy: -0.905 local terms energy: -252.569196 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -76.068 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -857.638088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.638088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.638088 (E_RNA) where: Base-Base interactions energy: -596.102 where: short stacking energy: -253.753 Base-Backbone interact. energy: -0.095 local terms energy: -261.441883 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -78.432 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -816.398473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.398473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.398473 (E_RNA) where: Base-Base interactions energy: -556.658 where: short stacking energy: -262.921 Base-Backbone interact. energy: 0.401 local terms energy: -260.141218 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -81.402 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -839.495335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.495335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.495335 (E_RNA) where: Base-Base interactions energy: -577.726 where: short stacking energy: -244.339 Base-Backbone interact. energy: -1.207 local terms energy: -260.562268 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -753.902999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.902999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.902999 (E_RNA) where: Base-Base interactions energy: -513.467 where: short stacking energy: -217.898 Base-Backbone interact. energy: -0.590 local terms energy: -239.845888 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -69.435 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -618.450200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.450200 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -164.455 Base-Backbone interact. energy: 0.171 local terms energy: -218.461829 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -605.081384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081384 (E_RNA) where: Base-Base interactions energy: -392.601 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.593 local terms energy: -211.887949 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -48.254 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -434.572539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.572539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.572539 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -114.164 Base-Backbone interact. energy: -1.484 local terms energy: -173.886865 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -249.116377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.116377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.116377 (E_RNA) where: Base-Base interactions energy: -134.511 where: short stacking energy: -70.769 Base-Backbone interact. energy: -2.077 local terms energy: -112.528458 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: 8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -906.259393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.259393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.259393 (E_RNA) where: Base-Base interactions energy: -614.471 where: short stacking energy: -268.290 Base-Backbone interact. energy: 1.909 local terms energy: -293.697475 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -85.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -920.914329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.914329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.914329 (E_RNA) where: Base-Base interactions energy: -641.063 where: short stacking energy: -256.797 Base-Backbone interact. energy: -0.639 local terms energy: -279.211974 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -78.462 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: 173 Temperature: 1.000000 Total energy: -864.338755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.338755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.338755 (E_RNA) where: Base-Base interactions energy: -604.567 where: short stacking energy: -263.238 Base-Backbone interact. energy: 0.945 local terms energy: -260.716828 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -82.816 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -844.740096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.740096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.740096 (E_RNA) where: Base-Base interactions energy: -600.918 where: short stacking energy: -247.673 Base-Backbone interact. energy: -0.284 local terms energy: -243.538403 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -81.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -790.005976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.005976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.005976 (E_RNA) where: Base-Base interactions energy: -536.045 where: short stacking energy: -220.276 Base-Backbone interact. energy: -0.218 local terms energy: -253.743739 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -742.735730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.735730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.735730 (E_RNA) where: Base-Base interactions energy: -505.333 where: short stacking energy: -208.513 Base-Backbone interact. energy: 0.119 local terms energy: -237.522120 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -612.622532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.622532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.622532 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -179.093 Base-Backbone interact. energy: -0.567 local terms energy: -209.127702 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -591.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289152 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.940 local terms energy: -200.731799 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -460.551779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.551779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.551779 (E_RNA) where: Base-Base interactions energy: -278.385 where: short stacking energy: -135.121 Base-Backbone interact. energy: 0.873 local terms energy: -183.039696 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -282.120021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.120021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.120021 (E_RNA) where: Base-Base interactions energy: -125.515 where: short stacking energy: -83.283 Base-Backbone interact. energy: -1.072 local terms energy: -155.533241 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -4.804 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -923.308415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.308415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.308415 (E_RNA) where: Base-Base interactions energy: -656.768 where: short stacking energy: -275.823 Base-Backbone interact. energy: -0.239 local terms energy: -266.301287 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -86.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -908.104256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.104256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.104256 (E_RNA) where: Base-Base interactions energy: -627.501 where: short stacking energy: -276.954 Base-Backbone interact. energy: -0.473 local terms energy: -280.130371 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -87.942 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -871.402297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.402297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.402297 (E_RNA) where: Base-Base interactions energy: -601.044 where: short stacking energy: -262.547 Base-Backbone interact. energy: 0.073 local terms energy: -270.430690 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -847.652314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.652314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.652314 (E_RNA) where: Base-Base interactions energy: -589.337 where: short stacking energy: -247.293 Base-Backbone interact. energy: -1.084 local terms energy: -257.230858 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -74.313 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: 174 Temperature: 1.100000 Total energy: -774.445487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.445487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.445487 (E_RNA) where: Base-Base interactions energy: -525.525 where: short stacking energy: -218.094 Base-Backbone interact. energy: -1.085 local terms energy: -247.835180 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -786.477756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.477756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.477756 (E_RNA) where: Base-Base interactions energy: -531.681 where: short stacking energy: -251.083 Base-Backbone interact. energy: -1.077 local terms energy: -253.719720 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -559.286421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286421 (E_RNA) where: Base-Base interactions energy: -356.106 where: short stacking energy: -172.557 Base-Backbone interact. energy: 0.679 local terms energy: -203.859276 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -584.979293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979293 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -172.248 Base-Backbone interact. energy: 1.699 local terms energy: -207.852473 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -46.339 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: 174 Temperature: 1.300000 Total energy: -424.783710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.783710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.783710 (E_RNA) where: Base-Base interactions energy: -238.962 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.320 local terms energy: -185.502302 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -23.140 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -239.953720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.953720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.953720 (E_RNA) where: Base-Base interactions energy: -88.402 where: short stacking energy: -52.363 Base-Backbone interact. energy: -3.116 local terms energy: -148.436058 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: 9.689 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -929.456579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.456579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.456579 (E_RNA) where: Base-Base interactions energy: -652.837 where: short stacking energy: -271.453 Base-Backbone interact. energy: -0.990 local terms energy: -275.629490 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -86.218 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -906.652946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.652946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.652946 (E_RNA) where: Base-Base interactions energy: -629.184 where: short stacking energy: -273.639 Base-Backbone interact. energy: -0.561 local terms energy: -276.907604 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -83.975 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: 175 Temperature: 1.000000 Total energy: -860.437143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.437143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.437143 (E_RNA) where: Base-Base interactions energy: -591.244 where: short stacking energy: -255.023 Base-Backbone interact. energy: 0.746 local terms energy: -269.939883 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -81.688 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -858.631240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.631240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.631240 (E_RNA) where: Base-Base interactions energy: -605.781 where: short stacking energy: -259.883 Base-Backbone interact. energy: 0.058 local terms energy: -252.908255 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -83.062 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -765.051777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.051777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.051777 (E_RNA) where: Base-Base interactions energy: -534.345 where: short stacking energy: -221.777 Base-Backbone interact. energy: -0.791 local terms energy: -229.916680 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -60.028 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -769.724830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.724830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.724830 (E_RNA) where: Base-Base interactions energy: -532.316 where: short stacking energy: -228.212 Base-Backbone interact. energy: -1.248 local terms energy: -236.160807 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -570.658787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.658787 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -175.618 Base-Backbone interact. energy: -1.169 local terms energy: -192.698257 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -44.526 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -541.413456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.413456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413456 (E_RNA) where: Base-Base interactions energy: -348.395 where: short stacking energy: -155.283 Base-Backbone interact. energy: 0.858 local terms energy: -193.876329 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -473.920857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.920857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.920857 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -141.474 Base-Backbone interact. energy: -2.388 local terms energy: -174.071762 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -33.195 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: 175 Temperature: 1.350000 Total energy: -243.153437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.153437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.153437 (E_RNA) where: Base-Base interactions energy: -100.126 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.721 local terms energy: -142.306986 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -8.294 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -927.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.260495 (E_RNA) where: Base-Base interactions energy: -642.887 where: short stacking energy: -272.061 Base-Backbone interact. energy: -0.853 local terms energy: -283.520246 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -85.887 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -905.275306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.275306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.275306 (E_RNA) where: Base-Base interactions energy: -630.349 where: short stacking energy: -263.973 Base-Backbone interact. energy: -0.167 local terms energy: -274.759546 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -84.814 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -887.278174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.278174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.278174 (E_RNA) where: Base-Base interactions energy: -625.568 where: short stacking energy: -252.065 Base-Backbone interact. energy: -0.655 local terms energy: -261.054991 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -80.376 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -854.607851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.607851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.607851 (E_RNA) where: Base-Base interactions energy: -585.185 where: short stacking energy: -241.820 Base-Backbone interact. energy: -0.423 local terms energy: -269.000115 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -82.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -829.849996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.849996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.849996 (E_RNA) where: Base-Base interactions energy: -571.762 where: short stacking energy: -240.538 Base-Backbone interact. energy: -1.159 local terms energy: -256.928551 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -737.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.817159 (E_RNA) where: Base-Base interactions energy: -508.625 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.397 local terms energy: -228.795729 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -598.405521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405521 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.370 local terms energy: -212.039193 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -519.582978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.582978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582978 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -136.638 Base-Backbone interact. energy: -2.228 local terms energy: -192.271155 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -37.356 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: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -519.582190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.582190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582190 (E_RNA) where: Base-Base interactions energy: -306.273 where: short stacking energy: -142.022 Base-Backbone interact. energy: 0.393 local terms energy: -213.702281 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -37.854 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -212.275908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.275908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.275908 (E_RNA) where: Base-Base interactions energy: -71.874 where: short stacking energy: -62.595 Base-Backbone interact. energy: 0.175 local terms energy: -140.576984 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: 6.351 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -930.484706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.484706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.484706 (E_RNA) where: Base-Base interactions energy: -649.574 where: short stacking energy: -272.572 Base-Backbone interact. energy: -0.433 local terms energy: -280.477901 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -83.782 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -876.095398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.095398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.095398 (E_RNA) where: Base-Base interactions energy: -604.350 where: short stacking energy: -250.735 Base-Backbone interact. energy: -1.256 local terms energy: -270.489466 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -875.931881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.931881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.931881 (E_RNA) where: Base-Base interactions energy: -591.747 where: short stacking energy: -249.042 Base-Backbone interact. energy: -1.075 local terms energy: -283.109160 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -82.582 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: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -827.084669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.084669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.084669 (E_RNA) where: Base-Base interactions energy: -568.200 where: short stacking energy: -234.683 Base-Backbone interact. energy: -0.327 local terms energy: -258.557369 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -79.372 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: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -827.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.064604 (E_RNA) where: Base-Base interactions energy: -562.349 where: short stacking energy: -252.066 Base-Backbone interact. energy: -0.151 local terms energy: -264.564326 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -732.557514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.557514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.557514 (E_RNA) where: Base-Base interactions energy: -484.600 where: short stacking energy: -213.813 Base-Backbone interact. energy: -0.093 local terms energy: -247.865100 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -66.867 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -557.770319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.770319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770319 (E_RNA) where: Base-Base interactions energy: -333.078 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.967 local terms energy: -223.725696 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -509.635119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.635119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.635119 (E_RNA) where: Base-Base interactions energy: -317.212 where: short stacking energy: -140.453 Base-Backbone interact. energy: 0.449 local terms energy: -192.871980 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -28.776 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -495.491246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.491246 (E_RNA) where: Base-Base interactions energy: -304.009 where: short stacking energy: -141.823 Base-Backbone interact. energy: 0.358 local terms energy: -191.840956 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -222.828499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.828499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.828499 (E_RNA) where: Base-Base interactions energy: -109.742 where: short stacking energy: -69.162 Base-Backbone interact. energy: -2.558 local terms energy: -110.528306 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: 4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -927.036830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.036830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.036830 (E_RNA) where: Base-Base interactions energy: -631.441 where: short stacking energy: -280.348 Base-Backbone interact. energy: -0.216 local terms energy: -295.380443 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -83.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -889.730761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.730761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.730761 (E_RNA) where: Base-Base interactions energy: -617.977 where: short stacking energy: -275.431 Base-Backbone interact. energy: -0.939 local terms energy: -270.814317 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -75.104 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -861.408208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.408208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.408208 (E_RNA) where: Base-Base interactions energy: -600.065 where: short stacking energy: -256.946 Base-Backbone interact. energy: -0.130 local terms energy: -261.213274 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -75.625 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -864.073798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.073798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.073798 (E_RNA) where: Base-Base interactions energy: -598.432 where: short stacking energy: -252.449 Base-Backbone interact. energy: -0.237 local terms energy: -265.404825 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -80.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -836.633147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.633147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.633147 (E_RNA) where: Base-Base interactions energy: -575.984 where: short stacking energy: -243.275 Base-Backbone interact. energy: -0.415 local terms energy: -260.234798 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -82.243 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -727.802079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.802079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.802079 (E_RNA) where: Base-Base interactions energy: -503.895 where: short stacking energy: -211.479 Base-Backbone interact. energy: -0.108 local terms energy: -223.799420 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -59.936 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -567.466855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466855 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.382 local terms energy: -197.031421 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -39.190 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -521.653868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.653868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653868 (E_RNA) where: Base-Base interactions energy: -344.665 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.762 local terms energy: -176.226713 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -32.566 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: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -512.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.521180 (E_RNA) where: Base-Base interactions energy: -323.293 where: short stacking energy: -136.806 Base-Backbone interact. energy: -0.943 local terms energy: -188.285619 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -224.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.447072 (E_RNA) where: Base-Base interactions energy: -81.082 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.389 local terms energy: -142.975828 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: 0.569 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -915.176532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.176532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.176532 (E_RNA) where: Base-Base interactions energy: -628.927 where: short stacking energy: -264.050 Base-Backbone interact. energy: -1.878 local terms energy: -284.371448 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -79.055 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -906.644527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.644527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.644527 (E_RNA) where: Base-Base interactions energy: -622.493 where: short stacking energy: -270.441 Base-Backbone interact. energy: 0.026 local terms energy: -284.177587 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -87.427 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -866.606063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.606063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.606063 (E_RNA) where: Base-Base interactions energy: -598.154 where: short stacking energy: -251.441 Base-Backbone interact. energy: 0.059 local terms energy: -268.510686 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -78.523 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: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -849.647661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.647661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.647661 (E_RNA) where: Base-Base interactions energy: -592.677 where: short stacking energy: -267.679 Base-Backbone interact. energy: -0.091 local terms energy: -256.879631 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -83.555 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -825.276653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.276653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.276653 (E_RNA) where: Base-Base interactions energy: -564.650 where: short stacking energy: -246.654 Base-Backbone interact. energy: -0.783 local terms energy: -259.843738 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -74.069 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -732.079761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.079761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.079761 (E_RNA) where: Base-Base interactions energy: -497.925 where: short stacking energy: -207.271 Base-Backbone interact. energy: 0.668 local terms energy: -234.823217 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -65.465 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -588.885344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885344 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -184.557 Base-Backbone interact. energy: 0.910 local terms energy: -211.422983 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -53.822 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -498.340528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.340528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340528 (E_RNA) where: Base-Base interactions energy: -305.376 where: short stacking energy: -138.729 Base-Backbone interact. energy: 2.267 local terms energy: -195.231268 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -35.590 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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -505.089826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.089826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089826 (E_RNA) where: Base-Base interactions energy: -330.500 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.907 local terms energy: -173.682498 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -27.423 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -209.714151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.714151 (E_RNA) where: Base-Base interactions energy: -74.391 where: short stacking energy: -54.401 Base-Backbone interact. energy: -0.188 local terms energy: -135.134758 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: 1.699 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -921.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.882206 (E_RNA) where: Base-Base interactions energy: -632.939 where: short stacking energy: -272.515 Base-Backbone interact. energy: -0.687 local terms energy: -288.256598 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -85.156 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -897.512740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.512740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.512740 (E_RNA) where: Base-Base interactions energy: -607.290 where: short stacking energy: -270.276 Base-Backbone interact. energy: -0.053 local terms energy: -290.170262 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -86.198 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: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -871.692325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.692325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.692325 (E_RNA) where: Base-Base interactions energy: -599.444 where: short stacking energy: -259.141 Base-Backbone interact. energy: 0.448 local terms energy: -272.696091 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -81.765 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -855.485570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.485570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.485570 (E_RNA) where: Base-Base interactions energy: -588.405 where: short stacking energy: -248.723 Base-Backbone interact. energy: -0.143 local terms energy: -266.938189 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -83.417 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -833.627292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.627292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.627292 (E_RNA) where: Base-Base interactions energy: -591.278 where: short stacking energy: -242.722 Base-Backbone interact. energy: -0.711 local terms energy: -241.637648 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -743.301774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.301774 (E_RNA) where: Base-Base interactions energy: -509.388 where: short stacking energy: -201.525 Base-Backbone interact. energy: -0.489 local terms energy: -233.424526 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -54.400 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -556.487445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.487445 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.687 local terms energy: -178.641903 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -17.395 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -600.740009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740009 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.389 local terms energy: -196.956552 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -57.420 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -537.669781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.669781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.669781 (E_RNA) where: Base-Base interactions energy: -349.642 where: short stacking energy: -161.711 Base-Backbone interact. energy: 1.822 local terms energy: -189.849697 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -40.344 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -211.989158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.989158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.989158 (E_RNA) where: Base-Base interactions energy: -72.700 where: short stacking energy: -40.796 Base-Backbone interact. energy: 0.396 local terms energy: -139.685425 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: 14.231 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -917.959778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.959778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.959778 (E_RNA) where: Base-Base interactions energy: -640.847 where: short stacking energy: -274.121 Base-Backbone interact. energy: -0.372 local terms energy: -276.740379 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -83.891 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -886.021258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.021258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.021258 (E_RNA) where: Base-Base interactions energy: -617.755 where: short stacking energy: -263.067 Base-Backbone interact. energy: -0.076 local terms energy: -268.190135 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -86.345 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -861.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.444230 (E_RNA) where: Base-Base interactions energy: -587.478 where: short stacking energy: -261.150 Base-Backbone interact. energy: 1.021 local terms energy: -274.988090 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -85.704 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -839.263976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.263976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.263976 (E_RNA) where: Base-Base interactions energy: -570.649 where: short stacking energy: -247.436 Base-Backbone interact. energy: -0.859 local terms energy: -267.755678 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -75.629 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -844.353049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.353049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.353049 (E_RNA) where: Base-Base interactions energy: -580.033 where: short stacking energy: -244.130 Base-Backbone interact. energy: -0.279 local terms energy: -264.040818 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -78.490 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -733.196982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.196982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.196982 (E_RNA) where: Base-Base interactions energy: -478.876 where: short stacking energy: -215.677 Base-Backbone interact. energy: -2.278 local terms energy: -252.042545 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -63.337 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -549.639896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.639896 (E_RNA) where: Base-Base interactions energy: -353.364 where: short stacking energy: -164.160 Base-Backbone interact. energy: -2.101 local terms energy: -194.174191 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -37.957 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -660.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.727845 (E_RNA) where: Base-Base interactions energy: -454.110 where: short stacking energy: -191.127 Base-Backbone interact. energy: 2.884 local terms energy: -209.502631 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.844 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -482.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.989841 (E_RNA) where: Base-Base interactions energy: -323.393 where: short stacking energy: -142.755 Base-Backbone interact. energy: -1.303 local terms energy: -158.293744 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -26.370 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -221.543435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.543435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.543435 (E_RNA) where: Base-Base interactions energy: -66.011 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.538 local terms energy: -154.993753 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: 2.064 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -926.028431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.028431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.028431 (E_RNA) where: Base-Base interactions energy: -636.288 where: short stacking energy: -272.614 Base-Backbone interact. energy: -0.751 local terms energy: -288.990122 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -78.848 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -902.752920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.752920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.752920 (E_RNA) where: Base-Base interactions energy: -619.551 where: short stacking energy: -282.792 Base-Backbone interact. energy: -0.511 local terms energy: -282.690335 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -88.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -865.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.454609 (E_RNA) where: Base-Base interactions energy: -603.429 where: short stacking energy: -269.292 Base-Backbone interact. energy: -0.182 local terms energy: -261.843987 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -82.545 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -830.374072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.374072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.374072 (E_RNA) where: Base-Base interactions energy: -582.675 where: short stacking energy: -247.352 Base-Backbone interact. energy: 3.484 local terms energy: -251.183175 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -79.889 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -798.018704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.018704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.018704 (E_RNA) where: Base-Base interactions energy: -536.980 where: short stacking energy: -237.374 Base-Backbone interact. energy: -1.589 local terms energy: -259.449603 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -77.462 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -721.032295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.032295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.032295 (E_RNA) where: Base-Base interactions energy: -494.644 where: short stacking energy: -221.576 Base-Backbone interact. energy: -0.705 local terms energy: -225.683141 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -677.671843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.671843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.671843 (E_RNA) where: Base-Base interactions energy: -450.922 where: short stacking energy: -195.064 Base-Backbone interact. energy: -0.368 local terms energy: -226.382450 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -544.014536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.014536 (E_RNA) where: Base-Base interactions energy: -345.460 where: short stacking energy: -157.095 Base-Backbone interact. energy: 0.392 local terms energy: -198.947446 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -495.359562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.359562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.359562 (E_RNA) where: Base-Base interactions energy: -290.424 where: short stacking energy: -136.425 Base-Backbone interact. energy: 0.897 local terms energy: -205.832610 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -32.364 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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -245.441160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.441160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.441160 (E_RNA) where: Base-Base interactions energy: -100.061 where: short stacking energy: -73.386 Base-Backbone interact. energy: -1.583 local terms energy: -143.797721 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: 7.497 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -921.104765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.104765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.104765 (E_RNA) where: Base-Base interactions energy: -636.302 where: short stacking energy: -268.992 Base-Backbone interact. energy: -0.470 local terms energy: -284.332846 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -82.871 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -874.539609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.539609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.539609 (E_RNA) where: Base-Base interactions energy: -601.230 where: short stacking energy: -253.733 Base-Backbone interact. energy: 0.207 local terms energy: -273.516312 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -79.280 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -871.413455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.413455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.413455 (E_RNA) where: Base-Base interactions energy: -604.692 where: short stacking energy: -261.949 Base-Backbone interact. energy: 0.938 local terms energy: -267.659637 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -83.619 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -815.712411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.712411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.712411 (E_RNA) where: Base-Base interactions energy: -574.285 where: short stacking energy: -232.002 Base-Backbone interact. energy: -0.408 local terms energy: -241.019488 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -67.224 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: 183 Temperature: 1.100000 Total energy: -823.621894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.621894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.621894 (E_RNA) where: Base-Base interactions energy: -564.269 where: short stacking energy: -232.856 Base-Backbone interact. energy: -0.755 local terms energy: -258.597478 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -720.490186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.490186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.490186 (E_RNA) where: Base-Base interactions energy: -482.211 where: short stacking energy: -206.041 Base-Backbone interact. energy: 2.660 local terms energy: -240.939942 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -61.468 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -708.342489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.342489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.342489 (E_RNA) where: Base-Base interactions energy: -486.720 where: short stacking energy: -198.116 Base-Backbone interact. energy: -1.545 local terms energy: -220.077091 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -59.275 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -516.320389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.320389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.320389 (E_RNA) where: Base-Base interactions energy: -335.789 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.984 local terms energy: -179.547406 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -38.116 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -493.454116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.454116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.454116 (E_RNA) where: Base-Base interactions energy: -315.401 where: short stacking energy: -158.088 Base-Backbone interact. energy: 0.505 local terms energy: -178.558457 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -29.461 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -208.903000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.903000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.903000 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -53.317 Base-Backbone interact. energy: 0.691 local terms energy: -146.203591 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -1.240 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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -922.519673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.519673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.519673 (E_RNA) where: Base-Base interactions energy: -636.352 where: short stacking energy: -277.950 Base-Backbone interact. energy: -0.134 local terms energy: -286.033462 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -83.096 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: 184 Temperature: 0.950000 Total energy: -898.821926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.821926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.821926 (E_RNA) where: Base-Base interactions energy: -615.478 where: short stacking energy: -269.675 Base-Backbone interact. energy: -0.472 local terms energy: -282.871330 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -870.402645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.402645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.402645 (E_RNA) where: Base-Base interactions energy: -600.027 where: short stacking energy: -265.670 Base-Backbone interact. energy: -0.230 local terms energy: -270.145277 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -87.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -833.040801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.040801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.040801 (E_RNA) where: Base-Base interactions energy: -578.935 where: short stacking energy: -209.280 Base-Backbone interact. energy: -0.157 local terms energy: -253.948916 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -842.284185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.284185 (E_RNA) where: Base-Base interactions energy: -574.349 where: short stacking energy: -246.041 Base-Backbone interact. energy: -0.207 local terms energy: -267.727771 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -728.658689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.658689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.658689 (E_RNA) where: Base-Base interactions energy: -510.849 where: short stacking energy: -226.044 Base-Backbone interact. energy: -0.171 local terms energy: -217.638691 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -63.309 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -711.578965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.578965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.578965 (E_RNA) where: Base-Base interactions energy: -507.066 where: short stacking energy: -215.503 Base-Backbone interact. energy: 0.698 local terms energy: -205.211506 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -60.318 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -540.599624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599624 (E_RNA) where: Base-Base interactions energy: -335.095 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.210 local terms energy: -205.295236 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -52.055 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -221.457101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.457101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.457101 (E_RNA) where: Base-Base interactions energy: -85.301 where: short stacking energy: -60.935 Base-Backbone interact. energy: -0.682 local terms energy: -135.473941 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: 4.539 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -461.488613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.488613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.488613 (E_RNA) where: Base-Base interactions energy: -282.387 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.121 local terms energy: -178.979816 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -22.778 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -919.490937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.490937 (E_RNA) where: Base-Base interactions energy: -641.970 where: short stacking energy: -275.131 Base-Backbone interact. energy: -1.193 local terms energy: -276.327590 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -82.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -892.886278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.886278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.886278 (E_RNA) where: Base-Base interactions energy: -612.299 where: short stacking energy: -280.836 Base-Backbone interact. energy: 0.117 local terms energy: -280.704422 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -886.469835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.469835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.469835 (E_RNA) where: Base-Base interactions energy: -624.205 where: short stacking energy: -267.837 Base-Backbone interact. energy: -0.684 local terms energy: -261.580216 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -86.643 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -853.273534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.273534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.273534 (E_RNA) where: Base-Base interactions energy: -598.667 where: short stacking energy: -246.091 Base-Backbone interact. energy: -0.997 local terms energy: -253.609236 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -79.822 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -812.461172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.461172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.461172 (E_RNA) where: Base-Base interactions energy: -554.353 where: short stacking energy: -225.142 Base-Backbone interact. energy: -0.978 local terms energy: -257.129801 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -69.078 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: 185 Temperature: 1.150000 Total energy: -735.132660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.132660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.132660 (E_RNA) where: Base-Base interactions energy: -507.109 where: short stacking energy: -210.716 Base-Backbone interact. energy: -0.561 local terms energy: -227.461938 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -709.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.132325 (E_RNA) where: Base-Base interactions energy: -493.963 where: short stacking energy: -206.122 Base-Backbone interact. energy: -1.941 local terms energy: -213.227675 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -55.205 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -539.987793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987793 (E_RNA) where: Base-Base interactions energy: -337.179 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.972 local terms energy: -201.836884 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -242.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.715859 (E_RNA) where: Base-Base interactions energy: -99.124 where: short stacking energy: -69.908 Base-Backbone interact. energy: -0.907 local terms energy: -142.685339 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: 0.427 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -433.791079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.791079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.791079 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -126.853 Base-Backbone interact. energy: -1.438 local terms energy: -161.466451 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -18.464 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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -909.791310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.791310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.791310 (E_RNA) where: Base-Base interactions energy: -625.274 where: short stacking energy: -266.463 Base-Backbone interact. energy: -1.093 local terms energy: -283.423794 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -83.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -875.144347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.144347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.144347 (E_RNA) where: Base-Base interactions energy: -599.676 where: short stacking energy: -262.594 Base-Backbone interact. energy: -0.089 local terms energy: -275.378832 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -84.749 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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -891.652907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.652907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.652907 (E_RNA) where: Base-Base interactions energy: -623.190 where: short stacking energy: -261.098 Base-Backbone interact. energy: -1.344 local terms energy: -267.118781 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -85.076 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -851.059814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.059814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.059814 (E_RNA) where: Base-Base interactions energy: -584.804 where: short stacking energy: -261.517 Base-Backbone interact. energy: -0.763 local terms energy: -265.493160 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -86.048 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -811.659987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.659987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.659987 (E_RNA) where: Base-Base interactions energy: -548.395 where: short stacking energy: -229.101 Base-Backbone interact. energy: -0.351 local terms energy: -262.913269 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -70.359 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -685.200276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.200276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.200276 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -205.386 Base-Backbone interact. energy: 0.303 local terms energy: -232.850313 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -63.408 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -693.643659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.643659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.643659 (E_RNA) where: Base-Base interactions energy: -469.295 where: short stacking energy: -214.098 Base-Backbone interact. energy: -0.626 local terms energy: -223.722740 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -69.878 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -560.809062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809062 (E_RNA) where: Base-Base interactions energy: -368.042 where: short stacking energy: -174.591 Base-Backbone interact. energy: 9.095 local terms energy: -201.862372 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -39.426 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -403.374325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.374325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.374325 (E_RNA) where: Base-Base interactions energy: -252.855 where: short stacking energy: -113.855 Base-Backbone interact. energy: 2.772 local terms energy: -153.291295 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -223.268038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.268038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.268038 (E_RNA) where: Base-Base interactions energy: -88.026 where: short stacking energy: -83.260 Base-Backbone interact. energy: -1.403 local terms energy: -133.838184 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -931.326422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.326422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.326422 (E_RNA) where: Base-Base interactions energy: -646.125 where: short stacking energy: -277.845 Base-Backbone interact. energy: -0.495 local terms energy: -284.707088 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -901.638771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.638771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.638771 (E_RNA) where: Base-Base interactions energy: -640.878 where: short stacking energy: -273.568 Base-Backbone interact. energy: -0.898 local terms energy: -259.863164 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -80.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -870.343272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.343272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.343272 (E_RNA) where: Base-Base interactions energy: -609.562 where: short stacking energy: -259.897 Base-Backbone interact. energy: -0.413 local terms energy: -260.368638 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -87.790 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -844.126467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.126467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.126467 (E_RNA) where: Base-Base interactions energy: -577.255 where: short stacking energy: -245.426 Base-Backbone interact. energy: -0.113 local terms energy: -266.759233 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -82.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -822.026532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.026532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.026532 (E_RNA) where: Base-Base interactions energy: -568.167 where: short stacking energy: -250.006 Base-Backbone interact. energy: -0.545 local terms energy: -253.314729 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -701.460971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.460971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.460971 (E_RNA) where: Base-Base interactions energy: -481.013 where: short stacking energy: -191.522 Base-Backbone interact. energy: -1.213 local terms energy: -219.235439 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -56.054 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -661.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.950115 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -186.180 Base-Backbone interact. energy: 0.291 local terms energy: -227.739046 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -564.374173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374173 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.820 local terms energy: -198.910291 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -428.829960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.829960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.829960 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -115.643 Base-Backbone interact. energy: -1.775 local terms energy: -158.146902 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -17.221 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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -214.166494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.166494 (E_RNA) where: Base-Base interactions energy: -67.706 where: short stacking energy: -65.532 Base-Backbone interact. energy: -1.148 local terms energy: -145.312199 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -924.286004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.286004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.286004 (E_RNA) where: Base-Base interactions energy: -645.171 where: short stacking energy: -285.317 Base-Backbone interact. energy: -0.365 local terms energy: -278.749926 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -88.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -898.202758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.202758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.202758 (E_RNA) where: Base-Base interactions energy: -619.787 where: short stacking energy: -278.560 Base-Backbone interact. energy: -0.733 local terms energy: -277.683401 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -85.491 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -879.886549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.886549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.886549 (E_RNA) where: Base-Base interactions energy: -607.036 where: short stacking energy: -251.990 Base-Backbone interact. energy: -0.606 local terms energy: -272.244643 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -851.541454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.541454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.541454 (E_RNA) where: Base-Base interactions energy: -584.455 where: short stacking energy: -252.169 Base-Backbone interact. energy: -0.091 local terms energy: -266.996401 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -84.626 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -796.481496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.481496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.481496 (E_RNA) where: Base-Base interactions energy: -556.197 where: short stacking energy: -220.110 Base-Backbone interact. energy: -1.046 local terms energy: -239.238433 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -70.079 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: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -742.949267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.949267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.949267 (E_RNA) where: Base-Base interactions energy: -482.550 where: short stacking energy: -218.265 Base-Backbone interact. energy: -0.736 local terms energy: -259.663759 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -71.283 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -651.366510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.366510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.366510 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -189.352 Base-Backbone interact. energy: -1.459 local terms energy: -228.079012 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -580.781306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781306 (E_RNA) where: Base-Base interactions energy: -383.312 where: short stacking energy: -159.160 Base-Backbone interact. energy: 3.547 local terms energy: -201.016778 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -39.497 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -425.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.804650 (E_RNA) where: Base-Base interactions energy: -238.439 where: short stacking energy: -126.545 Base-Backbone interact. energy: -1.006 local terms energy: -186.359114 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -29.289 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -224.921530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.921530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.921530 (E_RNA) where: Base-Base interactions energy: -96.386 where: short stacking energy: -66.634 Base-Backbone interact. energy: 0.790 local terms energy: -129.325521 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -0.818 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -934.286155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.286155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.286155 (E_RNA) where: Base-Base interactions energy: -643.502 where: short stacking energy: -267.240 Base-Backbone interact. energy: -1.135 local terms energy: -289.649577 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -87.177 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -901.252692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.252692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.252692 (E_RNA) where: Base-Base interactions energy: -624.415 where: short stacking energy: -274.687 Base-Backbone interact. energy: -0.637 local terms energy: -276.200580 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -88.023 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: 189 Temperature: 1.000000 Total energy: -886.401417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.401417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.401417 (E_RNA) where: Base-Base interactions energy: -626.208 where: short stacking energy: -253.838 Base-Backbone interact. energy: -1.117 local terms energy: -259.076857 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -86.305 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -830.882301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.882301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.882301 (E_RNA) where: Base-Base interactions energy: -569.776 where: short stacking energy: -243.463 Base-Backbone interact. energy: -0.998 local terms energy: -260.108448 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -80.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -825.683374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.683374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.683374 (E_RNA) where: Base-Base interactions energy: -575.345 where: short stacking energy: -243.400 Base-Backbone interact. energy: -1.641 local terms energy: -248.697743 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -77.264 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -719.624175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.624175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.624175 (E_RNA) where: Base-Base interactions energy: -499.555 where: short stacking energy: -204.215 Base-Backbone interact. energy: -0.126 local terms energy: -219.942895 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -55.167 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: 189 Temperature: 1.200000 Total energy: -606.894310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894310 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -181.939 Base-Backbone interact. energy: -0.490 local terms energy: -197.972823 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -576.465007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465007 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -181.559 Base-Backbone interact. energy: -0.690 local terms energy: -191.421606 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -50.366 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -424.629697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629697 (E_RNA) where: Base-Base interactions energy: -271.057 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.085 local terms energy: -153.487502 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -12.801 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -230.740148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740148 (E_RNA) where: Base-Base interactions energy: -80.906 where: short stacking energy: -57.623 Base-Backbone interact. energy: -0.319 local terms energy: -149.514981 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -17.968 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -917.992633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.992633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.992633 (E_RNA) where: Base-Base interactions energy: -643.563 where: short stacking energy: -269.819 Base-Backbone interact. energy: -1.154 local terms energy: -273.275483 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -87.976 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -905.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.957607 (E_RNA) where: Base-Base interactions energy: -624.697 where: short stacking energy: -266.380 Base-Backbone interact. energy: 0.352 local terms energy: -281.612865 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -58.458 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -84.830 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -869.774464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.774464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.774464 (E_RNA) where: Base-Base interactions energy: -605.278 where: short stacking energy: -253.016 Base-Backbone interact. energy: -0.286 local terms energy: -264.210234 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -80.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -855.625906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.625906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.625906 (E_RNA) where: Base-Base interactions energy: -606.310 where: short stacking energy: -244.692 Base-Backbone interact. energy: 0.071 local terms energy: -249.387506 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -77.394 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -755.622504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.622504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.622504 (E_RNA) where: Base-Base interactions energy: -527.598 where: short stacking energy: -224.044 Base-Backbone interact. energy: -0.768 local terms energy: -227.256272 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -66.438 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -796.498683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.498683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.498683 (E_RNA) where: Base-Base interactions energy: -560.219 where: short stacking energy: -238.150 Base-Backbone interact. energy: -0.452 local terms energy: -235.827642 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -73.627 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: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -622.198943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.198943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.198943 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -183.661 Base-Backbone interact. energy: -0.945 local terms energy: -207.681671 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -549.741930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.741930 (E_RNA) where: Base-Base interactions energy: -344.885 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.430 local terms energy: -204.426963 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -44.110 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: 190 Temperature: 1.300000 Total energy: -343.650223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.650223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.650223 (E_RNA) where: Base-Base interactions energy: -187.285 where: short stacking energy: -101.078 Base-Backbone interact. energy: 0.120 local terms energy: -156.484858 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -11.633 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: 190 Temperature: 1.350000 Total energy: -222.756840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756840 (E_RNA) where: Base-Base interactions energy: -81.558 where: short stacking energy: -51.740 Base-Backbone interact. energy: -2.781 local terms energy: -138.418258 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -17.015 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -922.402093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.402093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.402093 (E_RNA) where: Base-Base interactions energy: -638.564 where: short stacking energy: -279.917 Base-Backbone interact. energy: -1.882 local terms energy: -281.955689 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -887.833378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.833378 (E_RNA) where: Base-Base interactions energy: -612.077 where: short stacking energy: -263.768 Base-Backbone interact. energy: -0.269 local terms energy: -275.488180 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -75.130 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -862.163574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.163574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.163574 (E_RNA) where: Base-Base interactions energy: -600.509 where: short stacking energy: -254.399 Base-Backbone interact. energy: -0.121 local terms energy: -261.533867 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -79.676 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -872.954672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.954672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.954672 (E_RNA) where: Base-Base interactions energy: -603.379 where: short stacking energy: -261.377 Base-Backbone interact. energy: -0.729 local terms energy: -268.847091 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -84.603 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: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -792.208810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.208810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.208810 (E_RNA) where: Base-Base interactions energy: -546.767 where: short stacking energy: -226.992 Base-Backbone interact. energy: 1.339 local terms energy: -246.780537 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -69.077 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -813.469049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.469049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.469049 (E_RNA) where: Base-Base interactions energy: -567.668 where: short stacking energy: -231.688 Base-Backbone interact. energy: 0.970 local terms energy: -246.770423 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -73.613 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -608.623831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623831 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -180.368 Base-Backbone interact. energy: 0.488 local terms energy: -200.002827 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -38.419 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -564.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745889 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.471 local terms energy: -194.634274 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.437 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -437.785762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.785762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.785762 (E_RNA) where: Base-Base interactions energy: -279.741 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.970 local terms energy: -157.074957 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -19.187 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -216.323016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.323016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.323016 (E_RNA) where: Base-Base interactions energy: -88.138 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.992 local terms energy: -127.192947 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: 9.883 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -920.374477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.374477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.374477 (E_RNA) where: Base-Base interactions energy: -630.431 where: short stacking energy: -264.263 Base-Backbone interact. energy: -0.360 local terms energy: -289.583499 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -905.464507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.464507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.464507 (E_RNA) where: Base-Base interactions energy: -629.924 where: short stacking energy: -267.454 Base-Backbone interact. energy: -0.405 local terms energy: -275.136053 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -86.658 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -893.426953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.426953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.426953 (E_RNA) where: Base-Base interactions energy: -630.603 where: short stacking energy: -259.394 Base-Backbone interact. energy: -0.731 local terms energy: -262.092621 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -79.219 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -858.767941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.767941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.767941 (E_RNA) where: Base-Base interactions energy: -605.400 where: short stacking energy: -249.640 Base-Backbone interact. energy: -0.298 local terms energy: -253.070441 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -80.734 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -827.669034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.669034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.669034 (E_RNA) where: Base-Base interactions energy: -587.851 where: short stacking energy: -239.824 Base-Backbone interact. energy: -0.517 local terms energy: -239.301227 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -72.468 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: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -755.437668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.437668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.437668 (E_RNA) where: Base-Base interactions energy: -532.043 where: short stacking energy: -206.911 Base-Backbone interact. energy: -1.602 local terms energy: -221.793318 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -62.226 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: 192 Temperature: 1.200000 Total energy: -591.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.910346 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.982 local terms energy: -202.507045 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.250 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: 192 Temperature: 1.250000 Total energy: -584.850622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850622 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.594 local terms energy: -214.716539 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -54.665 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: 192 Temperature: 1.300000 Total energy: -447.916023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.916023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.916023 (E_RNA) where: Base-Base interactions energy: -285.128 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.617 local terms energy: -162.170796 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -338.098471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.098471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.098471 (E_RNA) where: Base-Base interactions energy: -192.110 where: short stacking energy: -94.642 Base-Backbone interact. energy: 1.345 local terms energy: -147.334096 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -8.445 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -909.901973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.901973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.901973 (E_RNA) where: Base-Base interactions energy: -623.208 where: short stacking energy: -267.669 Base-Backbone interact. energy: -1.005 local terms energy: -285.688671 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -83.100 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -912.381661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.381661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.381661 (E_RNA) where: Base-Base interactions energy: -634.839 where: short stacking energy: -260.525 Base-Backbone interact. energy: 0.858 local terms energy: -278.400487 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -78.474 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -894.480660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.480660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.480660 (E_RNA) where: Base-Base interactions energy: -627.532 where: short stacking energy: -265.271 Base-Backbone interact. energy: -0.356 local terms energy: -266.593265 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -82.100 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -842.593672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.593672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.593672 (E_RNA) where: Base-Base interactions energy: -575.293 where: short stacking energy: -238.060 Base-Backbone interact. energy: -0.138 local terms energy: -267.162328 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -78.881 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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -832.276132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.276132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.276132 (E_RNA) where: Base-Base interactions energy: -586.404 where: short stacking energy: -233.216 Base-Backbone interact. energy: -0.279 local terms energy: -245.593562 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -758.923115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.923115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.923115 (E_RNA) where: Base-Base interactions energy: -541.783 where: short stacking energy: -211.353 Base-Backbone interact. energy: -1.884 local terms energy: -215.256089 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -61.234 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -618.681266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.681266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.681266 (E_RNA) where: Base-Base interactions energy: -399.477 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.607 local terms energy: -218.597064 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -633.756869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.756869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.756869 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -187.044 Base-Backbone interact. energy: -1.365 local terms energy: -209.047421 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -56.591 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -439.404992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.404992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.404992 (E_RNA) where: Base-Base interactions energy: -262.026 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.896 local terms energy: -176.482501 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -24.434 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -310.764417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.764417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.764417 (E_RNA) where: Base-Base interactions energy: -156.584 where: short stacking energy: -87.829 Base-Backbone interact. energy: -1.104 local terms energy: -153.076848 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -4.202 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -929.740891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.740891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.740891 (E_RNA) where: Base-Base interactions energy: -646.652 where: short stacking energy: -259.684 Base-Backbone interact. energy: -1.106 local terms energy: -281.983396 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -80.200 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -894.179337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.179337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.179337 (E_RNA) where: Base-Base interactions energy: -622.420 where: short stacking energy: -238.478 Base-Backbone interact. energy: -0.410 local terms energy: -271.349662 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -74.948 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -890.964778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.964778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.964778 (E_RNA) where: Base-Base interactions energy: -617.337 where: short stacking energy: -265.339 Base-Backbone interact. energy: -0.547 local terms energy: -273.081437 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -78.549 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -853.542615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.542615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.542615 (E_RNA) where: Base-Base interactions energy: -600.474 where: short stacking energy: -247.654 Base-Backbone interact. energy: -0.341 local terms energy: -252.727425 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -77.744 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -829.783227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.783227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.783227 (E_RNA) where: Base-Base interactions energy: -583.483 where: short stacking energy: -238.314 Base-Backbone interact. energy: -2.248 local terms energy: -244.052752 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -74.817 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: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -734.512194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.512194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.512194 (E_RNA) where: Base-Base interactions energy: -506.918 where: short stacking energy: -202.385 Base-Backbone interact. energy: -0.794 local terms energy: -226.799692 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -56.638 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -636.940674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.940674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.940674 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -182.438 Base-Backbone interact. energy: -0.199 local terms energy: -228.762717 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -54.056 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -665.166023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.166023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.166023 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -214.442 Base-Backbone interact. energy: 2.573 local terms energy: -216.093791 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -61.186 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -470.186328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.186328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.186328 (E_RNA) where: Base-Base interactions energy: -281.864 where: short stacking energy: -132.928 Base-Backbone interact. energy: -2.493 local terms energy: -185.828497 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -31.134 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -305.635204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.635204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.635204 (E_RNA) where: Base-Base interactions energy: -170.526 where: short stacking energy: -79.460 Base-Backbone interact. energy: -0.173 local terms energy: -134.935307 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -916.199802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.199802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.199802 (E_RNA) where: Base-Base interactions energy: -630.769 where: short stacking energy: -253.645 Base-Backbone interact. energy: 1.951 local terms energy: -287.380936 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -81.640 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: 195 Temperature: 0.950000 Total energy: -893.669905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.669905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.669905 (E_RNA) where: Base-Base interactions energy: -625.085 where: short stacking energy: -269.172 Base-Backbone interact. energy: -0.335 local terms energy: -268.249842 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -889.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.873951 (E_RNA) where: Base-Base interactions energy: -629.078 where: short stacking energy: -266.094 Base-Backbone interact. energy: -2.137 local terms energy: -258.658084 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -88.995 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: 195 Temperature: 1.050000 Total energy: -843.641843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.641843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.641843 (E_RNA) where: Base-Base interactions energy: -590.800 where: short stacking energy: -242.331 Base-Backbone interact. energy: 1.366 local terms energy: -254.208042 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -83.469 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: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -811.817635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.817635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.817635 (E_RNA) where: Base-Base interactions energy: -558.129 where: short stacking energy: -241.209 Base-Backbone interact. energy: -1.848 local terms energy: -251.840783 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -73.786 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: 195 Temperature: 1.150000 Total energy: -703.355395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.355395 (E_RNA) where: Base-Base interactions energy: -478.668 where: short stacking energy: -185.775 Base-Backbone interact. energy: -0.082 local terms energy: -224.605778 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -55.583 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -653.245118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.245118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.245118 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -205.108 Base-Backbone interact. energy: 1.486 local terms energy: -219.193374 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -53.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -680.989743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.989743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.989743 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -200.550 Base-Backbone interact. energy: -0.876 local terms energy: -240.713392 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -458.171947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.171947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.171947 (E_RNA) where: Base-Base interactions energy: -278.445 where: short stacking energy: -139.924 Base-Backbone interact. energy: 3.118 local terms energy: -182.844864 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -35.317 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -300.758357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.758357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.758357 (E_RNA) where: Base-Base interactions energy: -156.635 where: short stacking energy: -87.418 Base-Backbone interact. energy: 2.178 local terms energy: -146.301772 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -4.519 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -924.360585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.360585 (E_RNA) where: Base-Base interactions energy: -653.648 where: short stacking energy: -262.296 Base-Backbone interact. energy: -2.744 local terms energy: -267.968523 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -76.310 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -883.515100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.515100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.515100 (E_RNA) where: Base-Base interactions energy: -594.162 where: short stacking energy: -264.825 Base-Backbone interact. energy: -0.666 local terms energy: -288.687398 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -82.956 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -884.582508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.582508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.582508 (E_RNA) where: Base-Base interactions energy: -601.322 where: short stacking energy: -264.450 Base-Backbone interact. energy: -0.368 local terms energy: -282.892609 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -86.993 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -832.854196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.854196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.854196 (E_RNA) where: Base-Base interactions energy: -569.538 where: short stacking energy: -246.470 Base-Backbone interact. energy: -0.142 local terms energy: -263.174502 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -76.073 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -844.718077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.718077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.718077 (E_RNA) where: Base-Base interactions energy: -588.447 where: short stacking energy: -241.770 Base-Backbone interact. energy: -1.344 local terms energy: -254.927008 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -72.397 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -698.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.058374 (E_RNA) where: Base-Base interactions energy: -477.061 where: short stacking energy: -189.388 Base-Backbone interact. energy: -1.336 local terms energy: -219.661552 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -56.467 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -636.793392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.793392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.793392 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -195.560 Base-Backbone interact. energy: -1.820 local terms energy: -217.776068 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -631.704335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.704335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.704335 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -168.143 Base-Backbone interact. energy: -1.112 local terms energy: -207.224973 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -414.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.625544 (E_RNA) where: Base-Base interactions energy: -237.331 where: short stacking energy: -96.845 Base-Backbone interact. energy: -1.572 local terms energy: -175.722462 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -23.856 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -294.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.067559 (E_RNA) where: Base-Base interactions energy: -138.746 where: short stacking energy: -85.967 Base-Backbone interact. energy: 0.650 local terms energy: -155.971408 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -17.566 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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -910.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.558970 (E_RNA) where: Base-Base interactions energy: -629.439 where: short stacking energy: -247.736 Base-Backbone interact. energy: -0.629 local terms energy: -280.490858 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -47.093 tors. eta vs tors. theta energy: -80.036 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -900.301651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.301651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.301651 (E_RNA) where: Base-Base interactions energy: -618.146 where: short stacking energy: -256.834 Base-Backbone interact. energy: 0.228 local terms energy: -282.383110 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -79.896 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -877.770732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.770732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.770732 (E_RNA) where: Base-Base interactions energy: -609.871 where: short stacking energy: -268.132 Base-Backbone interact. energy: -0.203 local terms energy: -267.697203 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -81.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -851.357585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.357585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.357585 (E_RNA) where: Base-Base interactions energy: -592.088 where: short stacking energy: -242.452 Base-Backbone interact. energy: 1.734 local terms energy: -261.002954 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -66.048 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -787.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.129166 (E_RNA) where: Base-Base interactions energy: -539.824 where: short stacking energy: -233.954 Base-Backbone interact. energy: -1.084 local terms energy: -246.221282 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -72.690 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -714.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.874616 (E_RNA) where: Base-Base interactions energy: -491.704 where: short stacking energy: -201.877 Base-Backbone interact. energy: -1.120 local terms energy: -222.050529 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -57.657 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -648.296359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.296359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.296359 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -185.283 Base-Backbone interact. energy: -0.300 local terms energy: -220.586420 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -612.428799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.428799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.428799 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -178.300 Base-Backbone interact. energy: -1.196 local terms energy: -203.793992 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -52.787 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -396.284463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.284463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.284463 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -111.554 Base-Backbone interact. energy: -2.047 local terms energy: -166.954359 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -16.580 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -314.420365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.420365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.420365 (E_RNA) where: Base-Base interactions energy: -170.450 where: short stacking energy: -79.303 Base-Backbone interact. energy: 0.562 local terms energy: -144.531963 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: 3.190 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: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -920.964701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.964701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.964701 (E_RNA) where: Base-Base interactions energy: -642.370 where: short stacking energy: -271.805 Base-Backbone interact. energy: 2.028 local terms energy: -280.622689 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -893.426239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.426239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.426239 (E_RNA) where: Base-Base interactions energy: -617.195 where: short stacking energy: -258.104 Base-Backbone interact. energy: -0.206 local terms energy: -276.025348 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -84.469 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -877.833960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.833960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.833960 (E_RNA) where: Base-Base interactions energy: -606.031 where: short stacking energy: -269.606 Base-Backbone interact. energy: -0.145 local terms energy: -271.657920 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -83.595 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -849.039796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.039796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.039796 (E_RNA) where: Base-Base interactions energy: -592.773 where: short stacking energy: -233.058 Base-Backbone interact. energy: -0.388 local terms energy: -255.879235 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -822.205775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.205775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.205775 (E_RNA) where: Base-Base interactions energy: -573.744 where: short stacking energy: -243.597 Base-Backbone interact. energy: -0.414 local terms energy: -248.047673 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -730.317079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.317079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.317079 (E_RNA) where: Base-Base interactions energy: -489.682 where: short stacking energy: -215.945 Base-Backbone interact. energy: -0.255 local terms energy: -240.380311 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -67.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -640.569320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.569320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.569320 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -188.747 Base-Backbone interact. energy: -0.586 local terms energy: -212.245868 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -594.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649717 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.530 local terms energy: -206.120069 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -42.401 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -407.465041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.465041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.465041 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -113.405 Base-Backbone interact. energy: 1.928 local terms energy: -168.766703 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -14.855 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -303.593088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.593088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.593088 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -68.100 Base-Backbone interact. energy: -0.070 local terms energy: -147.852717 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -925.173125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.173125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.173125 (E_RNA) where: Base-Base interactions energy: -638.076 where: short stacking energy: -272.173 Base-Backbone interact. energy: -0.536 local terms energy: -286.561746 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -83.351 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -883.741511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.741511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.741511 (E_RNA) where: Base-Base interactions energy: -604.162 where: short stacking energy: -270.184 Base-Backbone interact. energy: -0.650 local terms energy: -278.930181 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -63.066 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -865.133696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.133696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.133696 (E_RNA) where: Base-Base interactions energy: -595.231 where: short stacking energy: -253.989 Base-Backbone interact. energy: -0.419 local terms energy: -269.483385 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -78.621 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -836.113117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.113117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.113117 (E_RNA) where: Base-Base interactions energy: -590.971 where: short stacking energy: -242.252 Base-Backbone interact. energy: 0.594 local terms energy: -245.735673 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -73.884 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: 199 Temperature: 1.100000 Total energy: -817.185571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.185571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.185571 (E_RNA) where: Base-Base interactions energy: -568.821 where: short stacking energy: -226.592 Base-Backbone interact. energy: 0.140 local terms energy: -248.503926 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -66.607 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: 199 Temperature: 1.150000 Total energy: -766.568977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.568977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.568977 (E_RNA) where: Base-Base interactions energy: -518.948 where: short stacking energy: -230.522 Base-Backbone interact. energy: -1.230 local terms energy: -246.391326 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -72.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -639.489863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.489863 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -184.776 Base-Backbone interact. energy: -0.098 local terms energy: -213.596444 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -55.787 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -616.670525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.670525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670525 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.405 local terms energy: -215.560753 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -50.004 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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -444.374587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.374587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.374587 (E_RNA) where: Base-Base interactions energy: -259.112 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.226 local terms energy: -185.037105 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -292.865402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.865402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.865402 (E_RNA) where: Base-Base interactions energy: -149.569 where: short stacking energy: -70.761 Base-Backbone interact. energy: 0.737 local terms energy: -144.032865 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: 3.178 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -905.014210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.014210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.014210 (E_RNA) where: Base-Base interactions energy: -632.220 where: short stacking energy: -259.678 Base-Backbone interact. energy: 1.016 local terms energy: -273.811010 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -81.261 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: 200 Temperature: 0.950000 Total energy: -885.558183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.558183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.558183 (E_RNA) where: Base-Base interactions energy: -627.268 where: short stacking energy: -269.394 Base-Backbone interact. energy: -0.193 local terms energy: -258.097041 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -882.039176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.039176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.039176 (E_RNA) where: Base-Base interactions energy: -593.698 where: short stacking energy: -269.742 Base-Backbone interact. energy: 0.271 local terms energy: -288.612265 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -85.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -854.217917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.217917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.217917 (E_RNA) where: Base-Base interactions energy: -599.140 where: short stacking energy: -246.045 Base-Backbone interact. energy: -0.475 local terms energy: -254.602853 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -847.281771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.281771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.281771 (E_RNA) where: Base-Base interactions energy: -602.518 where: short stacking energy: -238.659 Base-Backbone interact. energy: -0.413 local terms energy: -244.351324 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -73.951 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -733.234072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.234072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.234072 (E_RNA) where: Base-Base interactions energy: -493.198 where: short stacking energy: -215.996 Base-Backbone interact. energy: -0.355 local terms energy: -239.680517 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -637.641325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.641325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.641325 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.515 local terms energy: -225.123008 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -668.575006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.575006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.575006 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -191.335 Base-Backbone interact. energy: -0.718 local terms energy: -218.511160 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -511.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.284814 (E_RNA) where: Base-Base interactions energy: -324.061 where: short stacking energy: -132.461 Base-Backbone interact. energy: -1.442 local terms energy: -185.782055 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -22.356 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -290.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.839453 (E_RNA) where: Base-Base interactions energy: -150.279 where: short stacking energy: -75.476 Base-Backbone interact. energy: -1.046 local terms energy: -139.514672 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: 5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -912.176232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.176232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.176232 (E_RNA) where: Base-Base interactions energy: -629.496 where: short stacking energy: -258.050 Base-Backbone interact. energy: -0.209 local terms energy: -282.471824 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -60.462 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -81.887 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -893.737614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.737614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.737614 (E_RNA) where: Base-Base interactions energy: -608.390 where: short stacking energy: -274.730 Base-Backbone interact. energy: -0.025 local terms energy: -285.322451 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -85.470 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -858.269385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.269385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.269385 (E_RNA) where: Base-Base interactions energy: -590.358 where: short stacking energy: -241.974 Base-Backbone interact. energy: -1.018 local terms energy: -266.892437 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -77.968 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -834.217965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.217965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.217965 (E_RNA) where: Base-Base interactions energy: -583.317 where: short stacking energy: -238.110 Base-Backbone interact. energy: -1.793 local terms energy: -249.108171 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -68.271 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: 201 Temperature: 1.100000 Total energy: -815.066151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.066151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.066151 (E_RNA) where: Base-Base interactions energy: -571.526 where: short stacking energy: -234.286 Base-Backbone interact. energy: -0.433 local terms energy: -243.106972 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -735.780513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.780513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.780513 (E_RNA) where: Base-Base interactions energy: -497.495 where: short stacking energy: -212.574 Base-Backbone interact. energy: -0.833 local terms energy: -237.451741 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -63.333 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -597.841682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841682 (E_RNA) where: Base-Base interactions energy: -385.719 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.845 local terms energy: -211.277929 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -47.640 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -633.361409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.361409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.361409 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -191.506 Base-Backbone interact. energy: -0.704 local terms energy: -220.990375 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -468.952616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.952616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.952616 (E_RNA) where: Base-Base interactions energy: -313.302 where: short stacking energy: -135.126 Base-Backbone interact. energy: 0.659 local terms energy: -156.308979 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -31.181 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: 201 Temperature: 1.350000 Total energy: -304.257942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.257942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.257942 (E_RNA) where: Base-Base interactions energy: -145.202 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.764 local terms energy: -158.291677 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -16.589 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -923.626432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.626432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.626432 (E_RNA) where: Base-Base interactions energy: -647.817 where: short stacking energy: -263.620 Base-Backbone interact. energy: -0.184 local terms energy: -275.625495 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -81.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -881.267500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.267500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.267500 (E_RNA) where: Base-Base interactions energy: -607.357 where: short stacking energy: -261.607 Base-Backbone interact. energy: -0.758 local terms energy: -273.152639 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -86.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -854.896894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.896894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.896894 (E_RNA) where: Base-Base interactions energy: -588.103 where: short stacking energy: -243.728 Base-Backbone interact. energy: -1.019 local terms energy: -265.775466 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -73.753 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -851.295591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.295591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.295591 (E_RNA) where: Base-Base interactions energy: -592.605 where: short stacking energy: -252.168 Base-Backbone interact. energy: -0.097 local terms energy: -258.593898 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -80.232 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -821.267735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.267735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.267735 (E_RNA) where: Base-Base interactions energy: -563.151 where: short stacking energy: -242.131 Base-Backbone interact. energy: -1.528 local terms energy: -256.587940 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -78.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -772.973165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.973165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.973165 (E_RNA) where: Base-Base interactions energy: -526.976 where: short stacking energy: -247.967 Base-Backbone interact. energy: -0.229 local terms energy: -245.768125 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -72.017 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -629.153288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.153288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.153288 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.429 local terms energy: -221.506287 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -48.456 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -594.888722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.888722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888722 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.477 local terms energy: -184.116656 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.561 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -420.398620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.398620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.398620 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -119.868 Base-Backbone interact. energy: 0.055 local terms energy: -175.257630 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -306.738575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.738575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.738575 (E_RNA) where: Base-Base interactions energy: -160.607 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.188 local terms energy: -145.944230 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -17.302 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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -926.592456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.592456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.592456 (E_RNA) where: Base-Base interactions energy: -639.828 where: short stacking energy: -253.672 Base-Backbone interact. energy: -0.942 local terms energy: -285.821905 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -81.393 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -893.091853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.091853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.091853 (E_RNA) where: Base-Base interactions energy: -608.803 where: short stacking energy: -266.784 Base-Backbone interact. energy: 1.094 local terms energy: -285.383084 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -81.504 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -868.582221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.582221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.582221 (E_RNA) where: Base-Base interactions energy: -609.514 where: short stacking energy: -248.055 Base-Backbone interact. energy: -1.516 local terms energy: -257.551681 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -75.785 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -837.536564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.536564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.536564 (E_RNA) where: Base-Base interactions energy: -580.528 where: short stacking energy: -239.075 Base-Backbone interact. energy: -1.400 local terms energy: -255.607700 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -78.008 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -839.228609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.228609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.228609 (E_RNA) where: Base-Base interactions energy: -579.635 where: short stacking energy: -265.616 Base-Backbone interact. energy: 0.969 local terms energy: -260.562296 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -85.872 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -756.489044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.489044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.489044 (E_RNA) where: Base-Base interactions energy: -509.678 where: short stacking energy: -218.393 Base-Backbone interact. energy: -0.972 local terms energy: -245.838450 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -69.180 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -624.019198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.019198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.019198 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.947 local terms energy: -210.255495 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -596.181082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181082 (E_RNA) where: Base-Base interactions energy: -382.680 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.244 local terms energy: -213.256281 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -52.389 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -403.449563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.449563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.449563 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -114.849 Base-Backbone interact. energy: 0.597 local terms energy: -173.864856 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -13.778 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: 203 Temperature: 1.350000 Total energy: -302.114340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.114340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.114340 (E_RNA) where: Base-Base interactions energy: -158.114 where: short stacking energy: -63.016 Base-Backbone interact. energy: 1.088 local terms energy: -145.088729 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -923.623650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.623650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.623650 (E_RNA) where: Base-Base interactions energy: -650.303 where: short stacking energy: -264.207 Base-Backbone interact. energy: -1.425 local terms energy: -271.896342 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -79.043 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -888.140457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.140457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.140457 (E_RNA) where: Base-Base interactions energy: -611.875 where: short stacking energy: -259.920 Base-Backbone interact. energy: -0.817 local terms energy: -275.448608 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -78.154 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -839.819928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.819928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.819928 (E_RNA) where: Base-Base interactions energy: -585.524 where: short stacking energy: -241.994 Base-Backbone interact. energy: -0.817 local terms energy: -253.479501 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -71.145 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -836.960221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.960221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.960221 (E_RNA) where: Base-Base interactions energy: -572.313 where: short stacking energy: -241.249 Base-Backbone interact. energy: -0.521 local terms energy: -264.125744 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -73.476 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -819.701020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.701020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.701020 (E_RNA) where: Base-Base interactions energy: -555.567 where: short stacking energy: -232.221 Base-Backbone interact. energy: -0.760 local terms energy: -263.373384 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -76.895 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -773.611364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.611364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.611364 (E_RNA) where: Base-Base interactions energy: -525.807 where: short stacking energy: -226.140 Base-Backbone interact. energy: -0.322 local terms energy: -247.482535 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -69.911 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -629.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.702855 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -165.993 Base-Backbone interact. energy: -1.369 local terms energy: -213.384209 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -49.509 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -576.298901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.298901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298901 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.286 local terms energy: -200.690868 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -438.569551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.569551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.569551 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.056 local terms energy: -165.062962 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -23.151 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -294.537977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.537977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.537977 (E_RNA) where: Base-Base interactions energy: -158.818 where: short stacking energy: -86.751 Base-Backbone interact. energy: -1.758 local terms energy: -133.962009 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -0.189 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -919.969781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.969781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.969781 (E_RNA) where: Base-Base interactions energy: -635.793 where: short stacking energy: -262.034 Base-Backbone interact. energy: 0.273 local terms energy: -284.450186 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -80.958 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -895.049502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.049502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.049502 (E_RNA) where: Base-Base interactions energy: -629.545 where: short stacking energy: -259.165 Base-Backbone interact. energy: -0.756 local terms energy: -264.749082 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -80.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -823.930952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.930952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.930952 (E_RNA) where: Base-Base interactions energy: -585.944 where: short stacking energy: -227.003 Base-Backbone interact. energy: -1.169 local terms energy: -236.817960 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -66.361 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -853.415841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.415841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.415841 (E_RNA) where: Base-Base interactions energy: -589.719 where: short stacking energy: -238.045 Base-Backbone interact. energy: -0.463 local terms energy: -263.233913 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -75.121 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -812.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.772346 (E_RNA) where: Base-Base interactions energy: -555.652 where: short stacking energy: -227.505 Base-Backbone interact. energy: -0.418 local terms energy: -256.702369 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -76.084 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -754.017915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.017915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.017915 (E_RNA) where: Base-Base interactions energy: -517.685 where: short stacking energy: -213.689 Base-Backbone interact. energy: -0.187 local terms energy: -236.145692 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -71.659 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -631.253055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.253055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.253055 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -177.958 Base-Backbone interact. energy: 0.042 local terms energy: -202.159795 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -50.928 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -591.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445047 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.032 local terms energy: -206.551354 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -40.768 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -442.108179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.108179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.108179 (E_RNA) where: Base-Base interactions energy: -269.925 where: short stacking energy: -117.299 Base-Backbone interact. energy: -1.045 local terms energy: -171.138400 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -22.216 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -286.734124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.734124 (E_RNA) where: Base-Base interactions energy: -134.022 where: short stacking energy: -63.171 Base-Backbone interact. energy: -1.637 local terms energy: -151.076066 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -916.208618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.208618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.208618 (E_RNA) where: Base-Base interactions energy: -636.905 where: short stacking energy: -256.258 Base-Backbone interact. energy: -0.606 local terms energy: -278.697614 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -80.389 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -873.824712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.824712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.824712 (E_RNA) where: Base-Base interactions energy: -603.522 where: short stacking energy: -265.141 Base-Backbone interact. energy: -0.178 local terms energy: -270.125295 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -81.040 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: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -888.984964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.984964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.984964 (E_RNA) where: Base-Base interactions energy: -616.921 where: short stacking energy: -255.959 Base-Backbone interact. energy: -0.895 local terms energy: -271.169632 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -84.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -840.461437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.461437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.461437 (E_RNA) where: Base-Base interactions energy: -591.794 where: short stacking energy: -247.530 Base-Backbone interact. energy: 1.046 local terms energy: -249.713651 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -824.905370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.905370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.905370 (E_RNA) where: Base-Base interactions energy: -565.334 where: short stacking energy: -231.997 Base-Backbone interact. energy: -0.331 local terms energy: -259.240217 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -80.936 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: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -748.194773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.194773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.194773 (E_RNA) where: Base-Base interactions energy: -499.912 where: short stacking energy: -218.813 Base-Backbone interact. energy: -0.629 local terms energy: -247.653971 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -627.825908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.825908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.825908 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -186.361 Base-Backbone interact. energy: -0.309 local terms energy: -212.277945 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -611.987309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.987309 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -172.356 Base-Backbone interact. energy: -1.682 local terms energy: -206.303185 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -53.849 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -426.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.157698 (E_RNA) where: Base-Base interactions energy: -238.032 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.919 local terms energy: -187.207160 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -18.076 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: 206 Temperature: 1.350000 Total energy: -284.566863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.566863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.566863 (E_RNA) where: Base-Base interactions energy: -159.427 where: short stacking energy: -75.247 Base-Backbone interact. energy: -0.830 local terms energy: -124.309712 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: 9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -904.908675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.908675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.908675 (E_RNA) where: Base-Base interactions energy: -624.111 where: short stacking energy: -254.740 Base-Backbone interact. energy: -1.383 local terms energy: -279.413895 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -86.151 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -882.023412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.023412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.023412 (E_RNA) where: Base-Base interactions energy: -606.679 where: short stacking energy: -271.740 Base-Backbone interact. energy: -0.568 local terms energy: -274.776677 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -861.445465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.445465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.445465 (E_RNA) where: Base-Base interactions energy: -596.416 where: short stacking energy: -240.808 Base-Backbone interact. energy: -2.234 local terms energy: -262.795397 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -79.117 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: 207 Temperature: 1.050000 Total energy: -849.225035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.225035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.225035 (E_RNA) where: Base-Base interactions energy: -592.316 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.228 local terms energy: -256.680601 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -72.683 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -812.420994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.420994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.420994 (E_RNA) where: Base-Base interactions energy: -553.912 where: short stacking energy: -232.075 Base-Backbone interact. energy: -1.202 local terms energy: -257.306967 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -74.074 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -763.801226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.801226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.801226 (E_RNA) where: Base-Base interactions energy: -524.847 where: short stacking energy: -243.457 Base-Backbone interact. energy: -0.092 local terms energy: -238.862586 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -73.318 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -653.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.403108 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -204.134 Base-Backbone interact. energy: -0.411 local terms energy: -217.008693 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -49.531 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: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -613.937281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.937281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937281 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -166.960 Base-Backbone interact. energy: 0.603 local terms energy: -212.268101 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -43.321 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -430.187000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.187000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.187000 (E_RNA) where: Base-Base interactions energy: -259.282 where: short stacking energy: -117.016 Base-Backbone interact. energy: 3.096 local terms energy: -174.000271 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -17.630 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: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -311.456409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.456409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.456409 (E_RNA) where: Base-Base interactions energy: -177.702 where: short stacking energy: -88.165 Base-Backbone interact. energy: 0.246 local terms energy: -134.000732 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -913.890990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.890990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.890990 (E_RNA) where: Base-Base interactions energy: -625.650 where: short stacking energy: -267.562 Base-Backbone interact. energy: 2.566 local terms energy: -290.806731 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -85.917 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: 208 Temperature: 0.950000 Total energy: -891.171847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.171847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.171847 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -275.414 Base-Backbone interact. energy: -0.566 local terms energy: -282.380922 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -84.820 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -884.162497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.162497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.162497 (E_RNA) where: Base-Base interactions energy: -627.494 where: short stacking energy: -266.529 Base-Backbone interact. energy: 0.114 local terms energy: -256.782666 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -79.562 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -852.437586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.437586 (E_RNA) where: Base-Base interactions energy: -588.664 where: short stacking energy: -250.414 Base-Backbone interact. energy: 0.702 local terms energy: -264.476420 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -80.758 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -836.302197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.302197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.302197 (E_RNA) where: Base-Base interactions energy: -570.745 where: short stacking energy: -254.794 Base-Backbone interact. energy: 0.012 local terms energy: -265.568340 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -84.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -764.737682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.737682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.737682 (E_RNA) where: Base-Base interactions energy: -528.438 where: short stacking energy: -234.622 Base-Backbone interact. energy: 1.747 local terms energy: -238.046512 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -77.127 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -656.378005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.378005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.378005 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -181.074 Base-Backbone interact. energy: -2.065 local terms energy: -226.126681 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -601.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794502 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -158.322 Base-Backbone interact. energy: 1.288 local terms energy: -207.480580 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -40.947 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -459.631739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.631739 (E_RNA) where: Base-Base interactions energy: -288.902 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.961 local terms energy: -169.768988 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.373 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -310.247063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.247063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.247063 (E_RNA) where: Base-Base interactions energy: -175.758 where: short stacking energy: -88.746 Base-Backbone interact. energy: 0.197 local terms energy: -134.686417 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: 4.404 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -931.340943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.340943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.340943 (E_RNA) where: Base-Base interactions energy: -647.116 where: short stacking energy: -271.213 Base-Backbone interact. energy: -0.025 local terms energy: -284.200164 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -84.923 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -877.677538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.677538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.677538 (E_RNA) where: Base-Base interactions energy: -601.568 where: short stacking energy: -274.839 Base-Backbone interact. energy: -0.588 local terms energy: -275.521815 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -82.399 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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -868.876183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.876183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.876183 (E_RNA) where: Base-Base interactions energy: -614.073 where: short stacking energy: -250.513 Base-Backbone interact. energy: -1.483 local terms energy: -253.320683 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -82.427 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -857.153152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.153152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.153152 (E_RNA) where: Base-Base interactions energy: -602.939 where: short stacking energy: -262.920 Base-Backbone interact. energy: -0.229 local terms energy: -253.985209 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -822.723197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.723197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.723197 (E_RNA) where: Base-Base interactions energy: -563.079 where: short stacking energy: -240.596 Base-Backbone interact. energy: -0.678 local terms energy: -258.966576 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -771.377221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.377221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.377221 (E_RNA) where: Base-Base interactions energy: -524.484 where: short stacking energy: -241.812 Base-Backbone interact. energy: -0.169 local terms energy: -246.723973 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -76.846 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -719.529789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.529789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.529789 (E_RNA) where: Base-Base interactions energy: -490.234 where: short stacking energy: -226.553 Base-Backbone interact. energy: -0.739 local terms energy: -228.557266 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -59.749 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -621.137564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.137564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.137564 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -183.705 Base-Backbone interact. energy: -0.889 local terms energy: -206.721885 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -54.605 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -453.311989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.311989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.311989 (E_RNA) where: Base-Base interactions energy: -270.976 where: short stacking energy: -124.720 Base-Backbone interact. energy: -0.287 local terms energy: -182.048527 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -32.576 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -282.135936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.135936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.135936 (E_RNA) where: Base-Base interactions energy: -142.415 where: short stacking energy: -87.611 Base-Backbone interact. energy: -1.646 local terms energy: -138.074214 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: 0.132 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -890.314728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.314728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.314728 (E_RNA) where: Base-Base interactions energy: -616.020 where: short stacking energy: -264.149 Base-Backbone interact. energy: -0.171 local terms energy: -274.123714 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -77.145 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: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -913.379634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.379634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.379634 (E_RNA) where: Base-Base interactions energy: -637.672 where: short stacking energy: -264.192 Base-Backbone interact. energy: -0.059 local terms energy: -275.648762 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -80.783 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: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -879.648565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.648565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.648565 (E_RNA) where: Base-Base interactions energy: -611.480 where: short stacking energy: -249.173 Base-Backbone interact. energy: -1.643 local terms energy: -266.525760 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -81.036 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -840.990069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.990069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.990069 (E_RNA) where: Base-Base interactions energy: -583.949 where: short stacking energy: -238.008 Base-Backbone interact. energy: 0.358 local terms energy: -257.399669 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -82.797 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -818.281055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.281055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.281055 (E_RNA) where: Base-Base interactions energy: -568.261 where: short stacking energy: -245.200 Base-Backbone interact. energy: -0.029 local terms energy: -249.991848 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -71.397 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -755.862057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.862057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.862057 (E_RNA) where: Base-Base interactions energy: -515.684 where: short stacking energy: -212.030 Base-Backbone interact. energy: -0.100 local terms energy: -240.078762 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -704.675696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.675696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.675696 (E_RNA) where: Base-Base interactions energy: -475.917 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.283 local terms energy: -228.474973 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -63.703 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -584.322418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322418 (E_RNA) where: Base-Base interactions energy: -369.227 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.623 local terms energy: -214.472917 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -33.155 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -478.546509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.546509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.546509 (E_RNA) where: Base-Base interactions energy: -283.655 where: short stacking energy: -117.997 Base-Backbone interact. energy: -2.367 local terms energy: -192.524865 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -37.180 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: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -291.295267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.295267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.295267 (E_RNA) where: Base-Base interactions energy: -132.546 where: short stacking energy: -67.928 Base-Backbone interact. energy: -1.553 local terms energy: -157.196466 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: 13.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -907.838531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.838531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.838531 (E_RNA) where: Base-Base interactions energy: -614.582 where: short stacking energy: -269.510 Base-Backbone interact. energy: -0.610 local terms energy: -292.646810 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -84.368 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: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -913.086318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.086318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.086318 (E_RNA) where: Base-Base interactions energy: -632.600 where: short stacking energy: -267.208 Base-Backbone interact. energy: -0.167 local terms energy: -280.318920 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -83.015 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -870.995963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.995963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.995963 (E_RNA) where: Base-Base interactions energy: -616.143 where: short stacking energy: -260.324 Base-Backbone interact. energy: -1.200 local terms energy: -253.652636 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -76.815 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -823.594047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.594047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.594047 (E_RNA) where: Base-Base interactions energy: -566.714 where: short stacking energy: -251.444 Base-Backbone interact. energy: -1.272 local terms energy: -255.607894 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -78.526 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -818.174600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.174600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.174600 (E_RNA) where: Base-Base interactions energy: -577.956 where: short stacking energy: -229.585 Base-Backbone interact. energy: -0.253 local terms energy: -239.965238 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -70.585 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: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -707.632215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.632215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.632215 (E_RNA) where: Base-Base interactions energy: -465.749 where: short stacking energy: -205.352 Base-Backbone interact. energy: -0.671 local terms energy: -241.211835 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -741.102914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.102914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.102914 (E_RNA) where: Base-Base interactions energy: -504.269 where: short stacking energy: -212.356 Base-Backbone interact. energy: -1.391 local terms energy: -235.442790 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -68.338 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -571.200014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200014 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.138 local terms energy: -185.941829 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -34.854 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -486.218073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.218073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218073 (E_RNA) where: Base-Base interactions energy: -309.092 where: short stacking energy: -131.227 Base-Backbone interact. energy: -1.197 local terms energy: -175.928935 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -24.338 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -290.297787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.297787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.297787 (E_RNA) where: Base-Base interactions energy: -153.184 where: short stacking energy: -80.937 Base-Backbone interact. energy: -0.101 local terms energy: -137.012666 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -919.399818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.399818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.399818 (E_RNA) where: Base-Base interactions energy: -627.281 where: short stacking energy: -267.474 Base-Backbone interact. energy: -0.355 local terms energy: -291.764714 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -85.693 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -889.773110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.773110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.773110 (E_RNA) where: Base-Base interactions energy: -614.183 where: short stacking energy: -268.722 Base-Backbone interact. energy: -0.273 local terms energy: -275.316583 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -89.147 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: 212 Temperature: 1.000000 Total energy: -873.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.523974 (E_RNA) where: Base-Base interactions energy: -615.246 where: short stacking energy: -260.025 Base-Backbone interact. energy: -0.342 local terms energy: -257.935866 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -77.882 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -816.015235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.015235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.015235 (E_RNA) where: Base-Base interactions energy: -566.199 where: short stacking energy: -235.045 Base-Backbone interact. energy: -0.886 local terms energy: -248.929889 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -827.859196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.859196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.859196 (E_RNA) where: Base-Base interactions energy: -570.049 where: short stacking energy: -237.944 Base-Backbone interact. energy: 2.588 local terms energy: -260.398700 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -75.994 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -671.044950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.044950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.044950 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -209.998 Base-Backbone interact. energy: -0.241 local terms energy: -223.635504 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -783.093193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.093193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.093193 (E_RNA) where: Base-Base interactions energy: -547.838 where: short stacking energy: -218.445 Base-Backbone interact. energy: -1.080 local terms energy: -234.175932 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -575.623488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623488 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -155.940 Base-Backbone interact. energy: -2.196 local terms energy: -202.138371 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -41.879 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -460.560119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.560119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.560119 (E_RNA) where: Base-Base interactions energy: -288.704 where: short stacking energy: -129.015 Base-Backbone interact. energy: -0.345 local terms energy: -171.511080 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -315.934985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.934985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.934985 (E_RNA) where: Base-Base interactions energy: -149.086 where: short stacking energy: -83.701 Base-Backbone interact. energy: -0.490 local terms energy: -166.358450 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -12.132 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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -920.530706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.530706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.530706 (E_RNA) where: Base-Base interactions energy: -639.237 where: short stacking energy: -266.232 Base-Backbone interact. energy: 0.214 local terms energy: -281.507596 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -79.516 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -882.492152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.492152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.492152 (E_RNA) where: Base-Base interactions energy: -615.363 where: short stacking energy: -265.842 Base-Backbone interact. energy: -0.434 local terms energy: -266.694702 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -81.766 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: 213 Temperature: 1.000000 Total energy: -874.223752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.223752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.223752 (E_RNA) where: Base-Base interactions energy: -605.560 where: short stacking energy: -263.204 Base-Backbone interact. energy: -0.128 local terms energy: -268.535197 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -81.168 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -849.834578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.834578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.834578 (E_RNA) where: Base-Base interactions energy: -581.262 where: short stacking energy: -243.622 Base-Backbone interact. energy: -0.522 local terms energy: -268.050656 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -80.753 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -790.737713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.737713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.737713 (E_RNA) where: Base-Base interactions energy: -530.044 where: short stacking energy: -239.030 Base-Backbone interact. energy: 0.876 local terms energy: -261.569428 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -73.087 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: 213 Temperature: 1.150000 Total energy: -791.975789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.975789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.975789 (E_RNA) where: Base-Base interactions energy: -563.322 where: short stacking energy: -229.543 Base-Backbone interact. energy: -0.365 local terms energy: -228.289016 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -76.346 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -674.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.088243 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -197.887 Base-Backbone interact. energy: -0.403 local terms energy: -237.145516 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -565.476358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476358 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -165.635 Base-Backbone interact. energy: -1.455 local terms energy: -187.223384 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -29.806 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -456.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.918630 (E_RNA) where: Base-Base interactions energy: -294.958 where: short stacking energy: -115.498 Base-Backbone interact. energy: 0.186 local terms energy: -162.146260 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -19.210 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -329.295220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.295220 (E_RNA) where: Base-Base interactions energy: -172.340 where: short stacking energy: -83.964 Base-Backbone interact. energy: -1.187 local terms energy: -155.768394 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -8.267 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: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -917.658705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.658705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.658705 (E_RNA) where: Base-Base interactions energy: -629.818 where: short stacking energy: -263.438 Base-Backbone interact. energy: -0.673 local terms energy: -287.168460 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -84.334 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: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -889.227982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.227982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.227982 (E_RNA) where: Base-Base interactions energy: -605.462 where: short stacking energy: -263.033 Base-Backbone interact. energy: -0.879 local terms energy: -282.887024 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -86.441 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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -863.432572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.432572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.432572 (E_RNA) where: Base-Base interactions energy: -599.457 where: short stacking energy: -257.264 Base-Backbone interact. energy: -0.211 local terms energy: -263.764965 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -84.464 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -846.604407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.604407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.604407 (E_RNA) where: Base-Base interactions energy: -587.048 where: short stacking energy: -240.660 Base-Backbone interact. energy: -0.798 local terms energy: -258.758207 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -81.287 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -785.554675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.554675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.554675 (E_RNA) where: Base-Base interactions energy: -536.121 where: short stacking energy: -233.465 Base-Backbone interact. energy: 0.548 local terms energy: -249.982091 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -75.878 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -787.988755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.988755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.988755 (E_RNA) where: Base-Base interactions energy: -556.323 where: short stacking energy: -231.343 Base-Backbone interact. energy: -0.340 local terms energy: -231.325277 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -67.140 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: 214 Temperature: 1.200000 Total energy: -668.291941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.291941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.291941 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.100 local terms energy: -248.283424 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -558.420052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.420052 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -151.068 Base-Backbone interact. energy: 0.578 local terms energy: -185.978759 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -466.001923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001923 (E_RNA) where: Base-Base interactions energy: -290.606 where: short stacking energy: -126.595 Base-Backbone interact. energy: -1.386 local terms energy: -174.010235 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -27.420 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -305.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.017505 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -89.367 Base-Backbone interact. energy: 4.036 local terms energy: -152.521907 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -11.041 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -912.574996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.574996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.574996 (E_RNA) where: Base-Base interactions energy: -633.342 where: short stacking energy: -255.567 Base-Backbone interact. energy: -0.259 local terms energy: -278.973552 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -82.333 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -883.246720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.246720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.246720 (E_RNA) where: Base-Base interactions energy: -616.035 where: short stacking energy: -259.093 Base-Backbone interact. energy: -0.261 local terms energy: -266.950346 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -84.300 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -866.110488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.110488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.110488 (E_RNA) where: Base-Base interactions energy: -595.665 where: short stacking energy: -250.566 Base-Backbone interact. energy: -0.207 local terms energy: -270.238489 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -78.037 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: 215 Temperature: 1.050000 Total energy: -849.136732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.136732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.136732 (E_RNA) where: Base-Base interactions energy: -585.511 where: short stacking energy: -243.607 Base-Backbone interact. energy: -0.525 local terms energy: -263.100437 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -791.515505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.515505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.515505 (E_RNA) where: Base-Base interactions energy: -548.530 where: short stacking energy: -237.516 Base-Backbone interact. energy: 0.760 local terms energy: -243.745372 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -81.813 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -776.606989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.606989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.606989 (E_RNA) where: Base-Base interactions energy: -551.876 where: short stacking energy: -228.223 Base-Backbone interact. energy: -0.054 local terms energy: -224.676527 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -79.189 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -662.168191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.168191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.168191 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -189.015 Base-Backbone interact. energy: -1.705 local terms energy: -230.811606 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -54.465 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -580.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744257 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.282 local terms energy: -198.232960 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -42.793 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -441.572092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.572092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.572092 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -119.705 Base-Backbone interact. energy: -1.052 local terms energy: -172.811398 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -293.159074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.159074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.159074 (E_RNA) where: Base-Base interactions energy: -133.694 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.083 local terms energy: -159.381656 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -8.532 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -897.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.540005 (E_RNA) where: Base-Base interactions energy: -616.774 where: short stacking energy: -252.860 Base-Backbone interact. energy: -1.251 local terms energy: -279.515140 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -81.404 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -889.935750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.935750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.935750 (E_RNA) where: Base-Base interactions energy: -615.843 where: short stacking energy: -277.959 Base-Backbone interact. energy: 1.195 local terms energy: -275.288039 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -85.883 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -879.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.616579 (E_RNA) where: Base-Base interactions energy: -601.547 where: short stacking energy: -264.664 Base-Backbone interact. energy: -0.636 local terms energy: -277.433214 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -83.566 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -835.075407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.075407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.075407 (E_RNA) where: Base-Base interactions energy: -576.139 where: short stacking energy: -252.977 Base-Backbone interact. energy: 0.250 local terms energy: -259.186587 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -80.262 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -768.305848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.305848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.305848 (E_RNA) where: Base-Base interactions energy: -523.004 where: short stacking energy: -222.433 Base-Backbone interact. energy: -1.024 local terms energy: -244.277439 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -62.516 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -814.279332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.279332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.279332 (E_RNA) where: Base-Base interactions energy: -568.024 where: short stacking energy: -246.715 Base-Backbone interact. energy: -0.148 local terms energy: -246.107635 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -80.704 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -679.760724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.760724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.760724 (E_RNA) where: Base-Base interactions energy: -453.471 where: short stacking energy: -195.331 Base-Backbone interact. energy: -0.948 local terms energy: -225.341318 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -54.453 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -578.901477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901477 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.973 local terms energy: -203.261993 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -44.755 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -505.563418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.563418 (E_RNA) where: Base-Base interactions energy: -321.576 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.489 local terms energy: -183.497921 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -35.104 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -337.805672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.805672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.805672 (E_RNA) where: Base-Base interactions energy: -209.765 where: short stacking energy: -101.979 Base-Backbone interact. energy: 3.121 local terms energy: -131.161369 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -29.430 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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -906.723549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.723549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.723549 (E_RNA) where: Base-Base interactions energy: -617.417 where: short stacking energy: -263.742 Base-Backbone interact. energy: -0.981 local terms energy: -288.325471 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -91.230 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -898.090748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.090748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.090748 (E_RNA) where: Base-Base interactions energy: -613.962 where: short stacking energy: -271.809 Base-Backbone interact. energy: -0.203 local terms energy: -283.925705 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -82.069 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -873.900646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.900646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.900646 (E_RNA) where: Base-Base interactions energy: -611.687 where: short stacking energy: -274.269 Base-Backbone interact. energy: 0.176 local terms energy: -262.389446 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -83.074 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: 217 Temperature: 1.050000 Total energy: -852.295977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.295977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.295977 (E_RNA) where: Base-Base interactions energy: -591.274 where: short stacking energy: -243.753 Base-Backbone interact. energy: -1.038 local terms energy: -259.983744 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -747.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.454786 (E_RNA) where: Base-Base interactions energy: -495.203 where: short stacking energy: -221.160 Base-Backbone interact. energy: -0.090 local terms energy: -252.161056 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -59.512 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -821.488011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.488011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.488011 (E_RNA) where: Base-Base interactions energy: -552.752 where: short stacking energy: -225.731 Base-Backbone interact. energy: -0.419 local terms energy: -268.317375 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -46.303 tors. eta vs tors. theta energy: -72.645 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -684.918089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.918089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.918089 (E_RNA) where: Base-Base interactions energy: -462.712 where: short stacking energy: -211.305 Base-Backbone interact. energy: -0.388 local terms energy: -221.818098 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -64.449 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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -607.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.370485 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -172.702 Base-Backbone interact. energy: 0.406 local terms energy: -221.742263 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.895 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -468.794315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.794315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.794315 (E_RNA) where: Base-Base interactions energy: -306.727 where: short stacking energy: -140.800 Base-Backbone interact. energy: -2.049 local terms energy: -160.017716 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -37.293 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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -345.374854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.374854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.374854 (E_RNA) where: Base-Base interactions energy: -203.167 where: short stacking energy: -85.260 Base-Backbone interact. energy: -0.780 local terms energy: -141.427440 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -889.783034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.783034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.783034 (E_RNA) where: Base-Base interactions energy: -613.649 where: short stacking energy: -257.304 Base-Backbone interact. energy: 0.201 local terms energy: -276.334348 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -901.495060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.495060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.495060 (E_RNA) where: Base-Base interactions energy: -616.022 where: short stacking energy: -271.363 Base-Backbone interact. energy: -0.336 local terms energy: -285.137780 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -87.906 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -860.825941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.825941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.825941 (E_RNA) where: Base-Base interactions energy: -596.259 where: short stacking energy: -232.450 Base-Backbone interact. energy: 2.614 local terms energy: -267.180968 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -81.038 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -833.355311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.355311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.355311 (E_RNA) where: Base-Base interactions energy: -564.505 where: short stacking energy: -245.376 Base-Backbone interact. energy: -1.177 local terms energy: -267.673454 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -85.097 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -825.626000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.626000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.626000 (E_RNA) where: Base-Base interactions energy: -574.100 where: short stacking energy: -247.660 Base-Backbone interact. energy: 0.045 local terms energy: -251.570599 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -74.607 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -753.907110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.907110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.907110 (E_RNA) where: Base-Base interactions energy: -510.872 where: short stacking energy: -216.775 Base-Backbone interact. energy: -0.234 local terms energy: -242.801459 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -74.150 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: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -675.438407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.438407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.438407 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -183.659 Base-Backbone interact. energy: -0.609 local terms energy: -232.713051 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -51.458 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -634.054216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.054216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.054216 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -179.456 Base-Backbone interact. energy: -0.257 local terms energy: -212.244802 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -55.192 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -508.083853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.083853 (E_RNA) where: Base-Base interactions energy: -326.478 where: short stacking energy: -143.606 Base-Backbone interact. energy: 0.264 local terms energy: -181.870666 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -293.300381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.300381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.300381 (E_RNA) where: Base-Base interactions energy: -133.367 where: short stacking energy: -67.120 Base-Backbone interact. energy: -0.606 local terms energy: -159.327537 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -24.822 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -901.221635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.221635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.221635 (E_RNA) where: Base-Base interactions energy: -624.962 where: short stacking energy: -267.972 Base-Backbone interact. energy: 2.050 local terms energy: -278.308914 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -80.501 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: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -899.021045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.021045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.021045 (E_RNA) where: Base-Base interactions energy: -627.837 where: short stacking energy: -263.669 Base-Backbone interact. energy: -1.896 local terms energy: -269.287365 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -79.266 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -876.675817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.675817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.675817 (E_RNA) where: Base-Base interactions energy: -604.766 where: short stacking energy: -247.016 Base-Backbone interact. energy: -1.127 local terms energy: -270.782692 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -77.960 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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -841.617802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.617802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.617802 (E_RNA) where: Base-Base interactions energy: -577.244 where: short stacking energy: -247.531 Base-Backbone interact. energy: -0.319 local terms energy: -264.054729 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -79.797 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -820.929103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.929103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.929103 (E_RNA) where: Base-Base interactions energy: -553.026 where: short stacking energy: -240.034 Base-Backbone interact. energy: -0.641 local terms energy: -267.261903 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -81.413 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -765.495679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.495679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.495679 (E_RNA) where: Base-Base interactions energy: -517.281 where: short stacking energy: -218.605 Base-Backbone interact. energy: -0.381 local terms energy: -247.833567 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -71.740 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -699.178553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.178553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.178553 (E_RNA) where: Base-Base interactions energy: -481.127 where: short stacking energy: -211.663 Base-Backbone interact. energy: -0.497 local terms energy: -217.555006 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -57.999 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: 219 Temperature: 1.250000 Total energy: -656.145808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.145808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.145808 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -185.432 Base-Backbone interact. energy: -2.472 local terms energy: -225.010627 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -493.452893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.452893 (E_RNA) where: Base-Base interactions energy: -323.849 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.968 local terms energy: -168.635860 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -31.442 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -375.285987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.285987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.285987 (E_RNA) where: Base-Base interactions energy: -204.437 where: short stacking energy: -106.717 Base-Backbone interact. energy: -0.898 local terms energy: -169.950821 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -12.068 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -915.815851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.815851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.815851 (E_RNA) where: Base-Base interactions energy: -634.025 where: short stacking energy: -281.469 Base-Backbone interact. energy: 0.572 local terms energy: -282.363089 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -86.791 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: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -905.231586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.231586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.231586 (E_RNA) where: Base-Base interactions energy: -621.367 where: short stacking energy: -265.708 Base-Backbone interact. energy: -0.561 local terms energy: -283.303193 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -87.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -876.063844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.063844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.063844 (E_RNA) where: Base-Base interactions energy: -614.813 where: short stacking energy: -244.484 Base-Backbone interact. energy: -1.179 local terms energy: -260.071838 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -78.954 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -828.323206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.323206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.323206 (E_RNA) where: Base-Base interactions energy: -571.560 where: short stacking energy: -231.535 Base-Backbone interact. energy: -0.906 local terms energy: -255.857414 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -68.689 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: 220 Temperature: 1.100000 Total energy: -834.234521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.234521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.234521 (E_RNA) where: Base-Base interactions energy: -571.935 where: short stacking energy: -232.910 Base-Backbone interact. energy: -0.205 local terms energy: -262.094431 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -75.268 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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -760.063344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.063344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.063344 (E_RNA) where: Base-Base interactions energy: -503.322 where: short stacking energy: -222.654 Base-Backbone interact. energy: 0.984 local terms energy: -257.725148 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -73.470 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -658.321281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.321281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.321281 (E_RNA) where: Base-Base interactions energy: -445.902 where: short stacking energy: -195.455 Base-Backbone interact. energy: -0.720 local terms energy: -211.699865 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -57.175 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: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -638.753222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.753222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.753222 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -185.122 Base-Backbone interact. energy: -1.531 local terms energy: -213.564748 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -505.169356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.169356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.169356 (E_RNA) where: Base-Base interactions energy: -323.890 where: short stacking energy: -144.192 Base-Backbone interact. energy: -1.012 local terms energy: -180.267827 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -29.263 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -432.243232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.243232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.243232 (E_RNA) where: Base-Base interactions energy: -257.938 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.517 local terms energy: -173.788094 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -30.336 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -906.837812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.837812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.837812 (E_RNA) where: Base-Base interactions energy: -618.863 where: short stacking energy: -266.677 Base-Backbone interact. energy: -0.481 local terms energy: -287.493023 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -87.800 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -892.584714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.584714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.584714 (E_RNA) where: Base-Base interactions energy: -623.635 where: short stacking energy: -252.428 Base-Backbone interact. energy: -1.240 local terms energy: -267.709244 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -78.055 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -882.034008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.034008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.034008 (E_RNA) where: Base-Base interactions energy: -611.066 where: short stacking energy: -265.044 Base-Backbone interact. energy: -0.472 local terms energy: -270.495950 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -86.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -858.187626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.187626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.187626 (E_RNA) where: Base-Base interactions energy: -604.967 where: short stacking energy: -247.989 Base-Backbone interact. energy: -0.815 local terms energy: -252.405366 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -793.599571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.599571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.599571 (E_RNA) where: Base-Base interactions energy: -543.458 where: short stacking energy: -223.610 Base-Backbone interact. energy: -0.711 local terms energy: -249.429855 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -72.645 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: 221 Temperature: 1.150000 Total energy: -764.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.071667 (E_RNA) where: Base-Base interactions energy: -528.269 where: short stacking energy: -221.285 Base-Backbone interact. energy: -0.707 local terms energy: -235.096469 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -73.875 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: 221 Temperature: 1.200000 Total energy: -662.314923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.314923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.314923 (E_RNA) where: Base-Base interactions energy: -455.945 where: short stacking energy: -182.802 Base-Backbone interact. energy: -0.745 local terms energy: -205.624424 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.282 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: 221 Temperature: 1.250000 Total energy: -615.961757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.961757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.961757 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -180.286 Base-Backbone interact. energy: -2.214 local terms energy: -224.056977 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -529.455059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455059 (E_RNA) where: Base-Base interactions energy: -334.394 where: short stacking energy: -152.968 Base-Backbone interact. energy: -1.099 local terms energy: -193.962306 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -35.316 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -418.834856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.834856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.834856 (E_RNA) where: Base-Base interactions energy: -246.526 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.193 local terms energy: -172.115662 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -19.447 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: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -907.151180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.151180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.151180 (E_RNA) where: Base-Base interactions energy: -631.782 where: short stacking energy: -268.673 Base-Backbone interact. energy: -0.718 local terms energy: -274.650279 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -85.340 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -904.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.356376 (E_RNA) where: Base-Base interactions energy: -619.725 where: short stacking energy: -254.089 Base-Backbone interact. energy: -0.225 local terms energy: -284.406261 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -81.552 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -863.336663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.336663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.336663 (E_RNA) where: Base-Base interactions energy: -598.166 where: short stacking energy: -246.780 Base-Backbone interact. energy: -0.606 local terms energy: -264.563871 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -866.059076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.059076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.059076 (E_RNA) where: Base-Base interactions energy: -607.203 where: short stacking energy: -252.164 Base-Backbone interact. energy: -0.183 local terms energy: -258.673824 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -81.758 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -785.536074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.536074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.536074 (E_RNA) where: Base-Base interactions energy: -539.781 where: short stacking energy: -238.512 Base-Backbone interact. energy: -0.859 local terms energy: -244.895732 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -787.006924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.006924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.006924 (E_RNA) where: Base-Base interactions energy: -536.781 where: short stacking energy: -223.606 Base-Backbone interact. energy: -1.122 local terms energy: -249.104060 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -663.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.395085 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.081 local terms energy: -222.680230 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -624.341502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.341502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.341502 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -169.287 Base-Backbone interact. energy: -1.228 local terms energy: -219.018556 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -50.679 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -508.832353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.832353 (E_RNA) where: Base-Base interactions energy: -317.912 where: short stacking energy: -150.449 Base-Backbone interact. energy: 0.260 local terms energy: -191.181075 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -34.501 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: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -404.222821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.222821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.222821 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.631 local terms energy: -170.878860 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -907.162335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.162335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.162335 (E_RNA) where: Base-Base interactions energy: -624.128 where: short stacking energy: -277.235 Base-Backbone interact. energy: -0.371 local terms energy: -282.663127 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -84.347 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -885.988894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.988894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.988894 (E_RNA) where: Base-Base interactions energy: -617.161 where: short stacking energy: -263.942 Base-Backbone interact. energy: -0.353 local terms energy: -268.474770 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -83.187 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -870.606622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.606622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.606622 (E_RNA) where: Base-Base interactions energy: -603.328 where: short stacking energy: -259.721 Base-Backbone interact. energy: -0.219 local terms energy: -267.059142 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -75.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -849.400101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.400101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.400101 (E_RNA) where: Base-Base interactions energy: -567.113 where: short stacking energy: -240.921 Base-Backbone interact. energy: -0.189 local terms energy: -282.098502 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -82.392 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: 223 Temperature: 1.100000 Total energy: -772.503480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.503480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.503480 (E_RNA) where: Base-Base interactions energy: -520.528 where: short stacking energy: -212.890 Base-Backbone interact. energy: -0.924 local terms energy: -251.050861 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -778.041920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.041920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.041920 (E_RNA) where: Base-Base interactions energy: -520.385 where: short stacking energy: -212.010 Base-Backbone interact. energy: -1.391 local terms energy: -256.265426 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -661.991155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.991155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.991155 (E_RNA) where: Base-Base interactions energy: -449.801 where: short stacking energy: -194.104 Base-Backbone interact. energy: -1.095 local terms energy: -211.095310 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -650.390296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.390296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.390296 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -204.746 Base-Backbone interact. energy: -1.046 local terms energy: -220.160315 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -58.233 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -537.549991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549991 (E_RNA) where: Base-Base interactions energy: -348.052 where: short stacking energy: -132.003 Base-Backbone interact. energy: 0.361 local terms energy: -189.859061 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -30.221 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -378.039068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.039068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.039068 (E_RNA) where: Base-Base interactions energy: -219.742 where: short stacking energy: -110.140 Base-Backbone interact. energy: 1.433 local terms energy: -159.729957 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -22.435 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -920.681374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.681374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.681374 (E_RNA) where: Base-Base interactions energy: -642.405 where: short stacking energy: -282.081 Base-Backbone interact. energy: 0.129 local terms energy: -278.404917 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -88.364 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -889.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.236635 (E_RNA) where: Base-Base interactions energy: -624.096 where: short stacking energy: -261.968 Base-Backbone interact. energy: -0.898 local terms energy: -264.242107 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -84.824 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -862.507126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.507126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.507126 (E_RNA) where: Base-Base interactions energy: -597.595 where: short stacking energy: -258.384 Base-Backbone interact. energy: -0.677 local terms energy: -264.234836 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -81.033 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: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -859.578993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.578993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.578993 (E_RNA) where: Base-Base interactions energy: -606.956 where: short stacking energy: -275.126 Base-Backbone interact. energy: 1.290 local terms energy: -253.913047 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -83.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -795.939520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.939520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.939520 (E_RNA) where: Base-Base interactions energy: -548.720 where: short stacking energy: -216.728 Base-Backbone interact. energy: -0.398 local terms energy: -246.821941 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -66.757 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -742.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.616996 (E_RNA) where: Base-Base interactions energy: -507.781 where: short stacking energy: -215.405 Base-Backbone interact. energy: -0.831 local terms energy: -234.005435 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -67.195 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -685.012064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.012064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.012064 (E_RNA) where: Base-Base interactions energy: -464.919 where: short stacking energy: -191.915 Base-Backbone interact. energy: 0.369 local terms energy: -220.461322 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -642.393682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.393682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.393682 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -177.477 Base-Backbone interact. energy: 1.551 local terms energy: -215.946958 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -51.158 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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -565.571955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.571955 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -154.651 Base-Backbone interact. energy: -1.328 local terms energy: -201.149146 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -44.865 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: 224 Temperature: 1.350000 Total energy: -310.116671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.116671 (E_RNA) where: Base-Base interactions energy: -158.860 where: short stacking energy: -75.539 Base-Backbone interact. energy: 0.079 local terms energy: -151.335627 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -923.203430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.203430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.203430 (E_RNA) where: Base-Base interactions energy: -629.584 where: short stacking energy: -264.963 Base-Backbone interact. energy: -0.101 local terms energy: -293.518307 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -86.176 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -889.479620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.479620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.479620 (E_RNA) where: Base-Base interactions energy: -629.862 where: short stacking energy: -263.619 Base-Backbone interact. energy: -0.817 local terms energy: -258.800262 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -80.490 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -859.911884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.911884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.911884 (E_RNA) where: Base-Base interactions energy: -594.113 where: short stacking energy: -257.283 Base-Backbone interact. energy: -0.930 local terms energy: -264.868831 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -87.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -843.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.352690 (E_RNA) where: Base-Base interactions energy: -585.107 where: short stacking energy: -253.967 Base-Backbone interact. energy: 0.002 local terms energy: -258.248173 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -781.958484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.958484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.958484 (E_RNA) where: Base-Base interactions energy: -551.386 where: short stacking energy: -233.548 Base-Backbone interact. energy: -0.721 local terms energy: -229.852116 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -60.181 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: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -738.601711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.601711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.601711 (E_RNA) where: Base-Base interactions energy: -509.016 where: short stacking energy: -228.555 Base-Backbone interact. energy: -0.148 local terms energy: -229.437902 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -75.114 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -694.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.131367 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.558 local terms energy: -215.647168 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -665.784096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.784096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.784096 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -178.014 Base-Backbone interact. energy: 0.314 local terms energy: -219.887022 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -52.268 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -579.782433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.782433 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -177.162 Base-Backbone interact. energy: -0.443 local terms energy: -186.585389 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -41.774 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -288.716575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.716575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.716575 (E_RNA) where: Base-Base interactions energy: -152.983 where: short stacking energy: -73.055 Base-Backbone interact. energy: -2.168 local terms energy: -133.565375 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: 5.797 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -906.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.374895 (E_RNA) where: Base-Base interactions energy: -630.707 where: short stacking energy: -274.279 Base-Backbone interact. energy: -0.266 local terms energy: -275.402225 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -82.291 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: 226 Temperature: 0.950000 Total energy: -903.603601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.603601 (E_RNA) where: Base-Base interactions energy: -623.168 where: short stacking energy: -249.065 Base-Backbone interact. energy: -0.196 local terms energy: -280.240007 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -80.791 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -866.258900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.258900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.258900 (E_RNA) where: Base-Base interactions energy: -605.911 where: short stacking energy: -264.050 Base-Backbone interact. energy: -0.118 local terms energy: -260.230276 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -77.013 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -842.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.137069 (E_RNA) where: Base-Base interactions energy: -584.715 where: short stacking energy: -261.414 Base-Backbone interact. energy: -0.689 local terms energy: -256.733025 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -80.771 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -791.115355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.115355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.115355 (E_RNA) where: Base-Base interactions energy: -553.193 where: short stacking energy: -230.071 Base-Backbone interact. energy: -0.431 local terms energy: -237.491767 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -747.297502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.297502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.297502 (E_RNA) where: Base-Base interactions energy: -503.984 where: short stacking energy: -220.602 Base-Backbone interact. energy: 0.382 local terms energy: -243.695712 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -71.998 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -677.840879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.840879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.840879 (E_RNA) where: Base-Base interactions energy: -457.103 where: short stacking energy: -198.896 Base-Backbone interact. energy: 1.454 local terms energy: -222.191872 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -55.831 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -676.391953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.391953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.391953 (E_RNA) where: Base-Base interactions energy: -468.012 where: short stacking energy: -202.054 Base-Backbone interact. energy: 0.041 local terms energy: -208.420594 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -584.083770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083770 (E_RNA) where: Base-Base interactions energy: -368.502 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.939 local terms energy: -214.643061 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -51.642 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -299.270437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.270437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.270437 (E_RNA) where: Base-Base interactions energy: -151.158 where: short stacking energy: -81.536 Base-Backbone interact. energy: -1.070 local terms energy: -147.042945 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -8.669 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -903.829687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.829687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.829687 (E_RNA) where: Base-Base interactions energy: -627.428 where: short stacking energy: -275.577 Base-Backbone interact. energy: -0.572 local terms energy: -275.829182 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -90.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -912.687189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.687189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.687189 (E_RNA) where: Base-Base interactions energy: -628.651 where: short stacking energy: -273.613 Base-Backbone interact. energy: -0.129 local terms energy: -283.907044 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -84.831 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -873.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.341503 (E_RNA) where: Base-Base interactions energy: -604.095 where: short stacking energy: -248.495 Base-Backbone interact. energy: -0.491 local terms energy: -268.755443 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -827.763743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.763743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.763743 (E_RNA) where: Base-Base interactions energy: -569.648 where: short stacking energy: -231.638 Base-Backbone interact. energy: -0.396 local terms energy: -257.720175 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -806.156862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.156862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.156862 (E_RNA) where: Base-Base interactions energy: -547.100 where: short stacking energy: -226.418 Base-Backbone interact. energy: -0.374 local terms energy: -258.682416 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -77.354 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -735.263822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.263822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.263822 (E_RNA) where: Base-Base interactions energy: -503.254 where: short stacking energy: -210.565 Base-Backbone interact. energy: 1.776 local terms energy: -233.786603 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -62.405 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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -714.907427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.907427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.907427 (E_RNA) where: Base-Base interactions energy: -486.567 where: short stacking energy: -215.193 Base-Backbone interact. energy: -0.718 local terms energy: -227.622294 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -61.722 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -662.448522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.448522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.448522 (E_RNA) where: Base-Base interactions energy: -447.569 where: short stacking energy: -191.698 Base-Backbone interact. energy: 0.102 local terms energy: -214.981189 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -571.871857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.871857 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.122 local terms energy: -207.080847 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -290.120556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.120556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.120556 (E_RNA) where: Base-Base interactions energy: -149.602 where: short stacking energy: -77.229 Base-Backbone interact. energy: 0.214 local terms energy: -140.732583 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -903.731899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.731899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.731899 (E_RNA) where: Base-Base interactions energy: -639.131 where: short stacking energy: -277.147 Base-Backbone interact. energy: 1.264 local terms energy: -265.865383 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -79.498 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -908.353227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.353227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.353227 (E_RNA) where: Base-Base interactions energy: -629.926 where: short stacking energy: -271.878 Base-Backbone interact. energy: -0.450 local terms energy: -277.977451 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -86.906 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -884.124872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.124872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.124872 (E_RNA) where: Base-Base interactions energy: -597.742 where: short stacking energy: -252.117 Base-Backbone interact. energy: -0.855 local terms energy: -285.528097 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -81.711 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -832.168181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.168181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.168181 (E_RNA) where: Base-Base interactions energy: -579.732 where: short stacking energy: -229.791 Base-Backbone interact. energy: 0.465 local terms energy: -252.901850 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -819.972763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.972763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.972763 (E_RNA) where: Base-Base interactions energy: -564.434 where: short stacking energy: -247.048 Base-Backbone interact. energy: -0.544 local terms energy: -254.994603 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -750.584983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.584983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.584983 (E_RNA) where: Base-Base interactions energy: -516.050 where: short stacking energy: -222.094 Base-Backbone interact. energy: -1.654 local terms energy: -232.881856 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -687.092546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.092546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.092546 (E_RNA) where: Base-Base interactions energy: -453.127 where: short stacking energy: -189.466 Base-Backbone interact. energy: -0.980 local terms energy: -232.985447 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -59.739 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -661.096441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.096441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.096441 (E_RNA) where: Base-Base interactions energy: -450.802 where: short stacking energy: -193.793 Base-Backbone interact. energy: 2.230 local terms energy: -212.524128 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -620.680770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.680770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.680770 (E_RNA) where: Base-Base interactions energy: -406.198 where: short stacking energy: -173.026 Base-Backbone interact. energy: 0.291 local terms energy: -214.773696 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -286.287479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.287479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.287479 (E_RNA) where: Base-Base interactions energy: -130.740 where: short stacking energy: -78.070 Base-Backbone interact. energy: 1.175 local terms energy: -156.722780 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 0.334 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -892.624975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.624975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.624975 (E_RNA) where: Base-Base interactions energy: -638.596 where: short stacking energy: -258.785 Base-Backbone interact. energy: -2.163 local terms energy: -251.865985 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -74.202 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -892.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.454078 (E_RNA) where: Base-Base interactions energy: -623.132 where: short stacking energy: -261.102 Base-Backbone interact. energy: -1.026 local terms energy: -268.296211 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -81.383 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: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -857.305875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.305875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.305875 (E_RNA) where: Base-Base interactions energy: -579.107 where: short stacking energy: -248.821 Base-Backbone interact. energy: 0.595 local terms energy: -278.793719 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -78.389 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -818.328483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.328483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.328483 (E_RNA) where: Base-Base interactions energy: -559.192 where: short stacking energy: -237.868 Base-Backbone interact. energy: 1.112 local terms energy: -260.248279 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -75.605 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -803.536486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.536486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.536486 (E_RNA) where: Base-Base interactions energy: -562.284 where: short stacking energy: -232.224 Base-Backbone interact. energy: -0.724 local terms energy: -240.528959 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -753.885079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.885079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.885079 (E_RNA) where: Base-Base interactions energy: -537.161 where: short stacking energy: -219.535 Base-Backbone interact. energy: -0.645 local terms energy: -216.079701 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -66.501 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -726.280259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.280259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.280259 (E_RNA) where: Base-Base interactions energy: -482.552 where: short stacking energy: -216.125 Base-Backbone interact. energy: -1.498 local terms energy: -242.230224 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -71.796 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: 229 Temperature: 1.250000 Total energy: -635.829251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.829251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.829251 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -190.014 Base-Backbone interact. energy: -0.567 local terms energy: -208.624076 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -594.919298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919298 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.725 local terms energy: -199.231617 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -48.535 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -273.586553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.586553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.586553 (E_RNA) where: Base-Base interactions energy: -135.130 where: short stacking energy: -72.162 Base-Backbone interact. energy: 0.059 local terms energy: -138.516017 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -5.192 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -917.436989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.436989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.436989 (E_RNA) where: Base-Base interactions energy: -649.720 where: short stacking energy: -262.820 Base-Backbone interact. energy: 0.863 local terms energy: -268.579703 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -77.028 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -889.922746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.922746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.922746 (E_RNA) where: Base-Base interactions energy: -611.561 where: short stacking energy: -260.693 Base-Backbone interact. energy: -1.052 local terms energy: -277.309792 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -78.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -883.881939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.881939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.881939 (E_RNA) where: Base-Base interactions energy: -629.652 where: short stacking energy: -259.483 Base-Backbone interact. energy: 0.114 local terms energy: -254.344554 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -72.717 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -860.529988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.529988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.529988 (E_RNA) where: Base-Base interactions energy: -598.505 where: short stacking energy: -255.636 Base-Backbone interact. energy: -1.388 local terms energy: -260.637206 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -81.361 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -799.467284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.467284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.467284 (E_RNA) where: Base-Base interactions energy: -546.219 where: short stacking energy: -228.730 Base-Backbone interact. energy: -0.686 local terms energy: -252.562539 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -66.731 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: 230 Temperature: 1.150000 Total energy: -755.455362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.455362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.455362 (E_RNA) where: Base-Base interactions energy: -506.019 where: short stacking energy: -216.322 Base-Backbone interact. energy: -0.867 local terms energy: -248.569552 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -733.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.793574 (E_RNA) where: Base-Base interactions energy: -498.986 where: short stacking energy: -223.578 Base-Backbone interact. energy: -0.421 local terms energy: -234.386419 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -71.688 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -612.686423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.686423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.686423 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -174.272 Base-Backbone interact. energy: 2.060 local terms energy: -202.428657 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -553.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486531 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.678 local terms energy: -191.277681 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.199 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -305.082883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.082883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.082883 (E_RNA) where: Base-Base interactions energy: -169.707 where: short stacking energy: -78.182 Base-Backbone interact. energy: 0.092 local terms energy: -135.467703 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -911.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.016612 (E_RNA) where: Base-Base interactions energy: -652.817 where: short stacking energy: -271.084 Base-Backbone interact. energy: 0.223 local terms energy: -258.423331 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -78.079 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: 231 Temperature: 0.950000 Total energy: -900.374353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.374353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.374353 (E_RNA) where: Base-Base interactions energy: -632.998 where: short stacking energy: -247.856 Base-Backbone interact. energy: 0.443 local terms energy: -267.819777 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -71.217 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -873.043900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.043900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.043900 (E_RNA) where: Base-Base interactions energy: -603.568 where: short stacking energy: -251.844 Base-Backbone interact. energy: -0.313 local terms energy: -269.163700 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -82.762 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: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -843.431350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.431350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.431350 (E_RNA) where: Base-Base interactions energy: -584.507 where: short stacking energy: -240.794 Base-Backbone interact. energy: -0.886 local terms energy: -258.038657 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -76.175 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: 231 Temperature: 1.100000 Total energy: -810.696570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.696570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.696570 (E_RNA) where: Base-Base interactions energy: -558.274 where: short stacking energy: -242.577 Base-Backbone interact. energy: -0.849 local terms energy: -251.573940 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -78.587 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -760.026658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.026658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.026658 (E_RNA) where: Base-Base interactions energy: -504.774 where: short stacking energy: -215.221 Base-Backbone interact. energy: -0.666 local terms energy: -254.586438 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -67.540 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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -731.491857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.491857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.491857 (E_RNA) where: Base-Base interactions energy: -505.364 where: short stacking energy: -209.559 Base-Backbone interact. energy: 2.640 local terms energy: -228.768618 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -68.065 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -616.565676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.565676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565676 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -170.805 Base-Backbone interact. energy: -1.113 local terms energy: -207.133644 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.064 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -549.895192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.895192 (E_RNA) where: Base-Base interactions energy: -362.795 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.640 local terms energy: -186.460202 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -43.057 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: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -253.290688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.290688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.290688 (E_RNA) where: Base-Base interactions energy: -114.175 where: short stacking energy: -65.640 Base-Backbone interact. energy: -1.600 local terms energy: -137.515107 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: 1.673 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -896.813975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.813975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.813975 (E_RNA) where: Base-Base interactions energy: -634.656 where: short stacking energy: -265.243 Base-Backbone interact. energy: -0.183 local terms energy: -261.974507 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -70.765 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -896.749360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.749360 (E_RNA) where: Base-Base interactions energy: -629.832 where: short stacking energy: -244.069 Base-Backbone interact. energy: -1.484 local terms energy: -265.433484 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -876.555102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.555102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.555102 (E_RNA) where: Base-Base interactions energy: -605.999 where: short stacking energy: -264.457 Base-Backbone interact. energy: -0.186 local terms energy: -270.369786 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -80.553 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -817.837618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.837618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.837618 (E_RNA) where: Base-Base interactions energy: -578.205 where: short stacking energy: -243.771 Base-Backbone interact. energy: -1.441 local terms energy: -238.191418 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -60.434 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -817.338768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.338768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.338768 (E_RNA) where: Base-Base interactions energy: -566.566 where: short stacking energy: -237.353 Base-Backbone interact. energy: 3.981 local terms energy: -254.753805 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -71.783 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -754.922614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.922614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.922614 (E_RNA) where: Base-Base interactions energy: -516.010 where: short stacking energy: -230.850 Base-Backbone interact. energy: 0.681 local terms energy: -239.592895 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -660.211609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.211609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.211609 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -187.281 Base-Backbone interact. energy: 0.327 local terms energy: -226.276823 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -57.407 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -718.570068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.570068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.570068 (E_RNA) where: Base-Base interactions energy: -495.475 where: short stacking energy: -213.811 Base-Backbone interact. energy: -1.038 local terms energy: -222.057852 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -535.186907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186907 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -145.047 Base-Backbone interact. energy: 2.625 local terms energy: -175.189996 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -213.618271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.618271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.618271 (E_RNA) where: Base-Base interactions energy: -88.690 where: short stacking energy: -47.558 Base-Backbone interact. energy: 0.163 local terms energy: -125.090517 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: 6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -903.725717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.725717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.725717 (E_RNA) where: Base-Base interactions energy: -629.719 where: short stacking energy: -263.205 Base-Backbone interact. energy: 0.368 local terms energy: -274.375413 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -82.603 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -877.042940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.042940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.042940 (E_RNA) where: Base-Base interactions energy: -607.043 where: short stacking energy: -257.443 Base-Backbone interact. energy: -1.568 local terms energy: -268.432196 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -78.838 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -848.920364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.920364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.920364 (E_RNA) where: Base-Base interactions energy: -578.856 where: short stacking energy: -241.942 Base-Backbone interact. energy: -1.272 local terms energy: -268.791660 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -75.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -825.345350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.345350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.345350 (E_RNA) where: Base-Base interactions energy: -570.269 where: short stacking energy: -243.306 Base-Backbone interact. energy: 0.699 local terms energy: -255.775486 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -71.936 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -782.974098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.974098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.974098 (E_RNA) where: Base-Base interactions energy: -548.066 where: short stacking energy: -216.663 Base-Backbone interact. energy: -0.279 local terms energy: -234.628664 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -66.206 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -739.604777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.604777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.604777 (E_RNA) where: Base-Base interactions energy: -486.861 where: short stacking energy: -200.355 Base-Backbone interact. energy: 1.298 local terms energy: -254.041780 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -72.396 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -672.471742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.471742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.471742 (E_RNA) where: Base-Base interactions energy: -447.233 where: short stacking energy: -195.864 Base-Backbone interact. energy: 0.693 local terms energy: -225.931958 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -717.935263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.935263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.935263 (E_RNA) where: Base-Base interactions energy: -489.636 where: short stacking energy: -213.704 Base-Backbone interact. energy: -0.792 local terms energy: -227.507342 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -592.476820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.476820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476820 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.551 local terms energy: -200.007649 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -226.679404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.679404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.679404 (E_RNA) where: Base-Base interactions energy: -87.237 where: short stacking energy: -51.384 Base-Backbone interact. energy: 5.231 local terms energy: -144.673211 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: 3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -923.096118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.096118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.096118 (E_RNA) where: Base-Base interactions energy: -650.974 where: short stacking energy: -273.161 Base-Backbone interact. energy: 0.431 local terms energy: -272.553409 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -83.809 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -898.974508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.974508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.974508 (E_RNA) where: Base-Base interactions energy: -616.661 where: short stacking energy: -252.935 Base-Backbone interact. energy: 1.547 local terms energy: -283.860887 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -81.629 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -859.474280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.474280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.474280 (E_RNA) where: Base-Base interactions energy: -594.942 where: short stacking energy: -245.836 Base-Backbone interact. energy: -0.805 local terms energy: -263.727198 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -79.084 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -840.976665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.976665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.976665 (E_RNA) where: Base-Base interactions energy: -561.888 where: short stacking energy: -255.885 Base-Backbone interact. energy: -0.222 local terms energy: -278.866466 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -84.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -814.928832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.928832 (E_RNA) where: Base-Base interactions energy: -565.991 where: short stacking energy: -231.941 Base-Backbone interact. energy: -1.337 local terms energy: -247.601264 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -73.134 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -759.029218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.029218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.029218 (E_RNA) where: Base-Base interactions energy: -516.345 where: short stacking energy: -217.037 Base-Backbone interact. energy: 0.425 local terms energy: -243.109332 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -72.322 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -726.917661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.917661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.917661 (E_RNA) where: Base-Base interactions energy: -488.908 where: short stacking energy: -199.352 Base-Backbone interact. energy: 1.007 local terms energy: -239.017516 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -60.662 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -676.309751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.309751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.309751 (E_RNA) where: Base-Base interactions energy: -458.843 where: short stacking energy: -203.620 Base-Backbone interact. energy: 1.920 local terms energy: -219.386061 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -57.906 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -524.906801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.906801 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -161.018 Base-Backbone interact. energy: -2.010 local terms energy: -187.385320 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -226.325517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325517 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -69.504 Base-Backbone interact. energy: 0.050 local terms energy: -145.588013 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -917.368686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.368686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.368686 (E_RNA) where: Base-Base interactions energy: -631.657 where: short stacking energy: -258.841 Base-Backbone interact. energy: -1.044 local terms energy: -284.667270 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -80.555 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -905.537055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.537055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.537055 (E_RNA) where: Base-Base interactions energy: -620.503 where: short stacking energy: -259.645 Base-Backbone interact. energy: -0.150 local terms energy: -284.884532 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -84.099 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -854.324625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.324625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.324625 (E_RNA) where: Base-Base interactions energy: -606.327 where: short stacking energy: -245.517 Base-Backbone interact. energy: -0.140 local terms energy: -247.857316 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -76.920 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -846.558403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.558403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.558403 (E_RNA) where: Base-Base interactions energy: -590.992 where: short stacking energy: -246.231 Base-Backbone interact. energy: 2.853 local terms energy: -258.419530 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -80.838 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -812.817572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.817572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.817572 (E_RNA) where: Base-Base interactions energy: -546.602 where: short stacking energy: -230.666 Base-Backbone interact. energy: -0.700 local terms energy: -265.515584 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -70.948 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -762.106761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.106761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.106761 (E_RNA) where: Base-Base interactions energy: -508.437 where: short stacking energy: -222.585 Base-Backbone interact. energy: -1.051 local terms energy: -252.618735 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -69.077 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -728.665394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.665394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.665394 (E_RNA) where: Base-Base interactions energy: -500.761 where: short stacking energy: -204.023 Base-Backbone interact. energy: -1.886 local terms energy: -226.017615 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -59.947 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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -646.324770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.324770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.324770 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -189.282 Base-Backbone interact. energy: -1.411 local terms energy: -209.835136 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -57.874 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -489.933122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.933122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.933122 (E_RNA) where: Base-Base interactions energy: -307.747 where: short stacking energy: -139.874 Base-Backbone interact. energy: -1.349 local terms energy: -180.836534 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -31.323 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -224.833840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.833840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.833840 (E_RNA) where: Base-Base interactions energy: -69.790 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.925 local terms energy: -154.118354 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -7.644 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -938.204166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.204166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.204166 (E_RNA) where: Base-Base interactions energy: -633.274 where: short stacking energy: -272.851 Base-Backbone interact. energy: -0.952 local terms energy: -303.977993 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -84.267 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -896.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.453602 (E_RNA) where: Base-Base interactions energy: -614.676 where: short stacking energy: -273.134 Base-Backbone interact. energy: -1.023 local terms energy: -280.754507 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -88.819 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -888.794630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.794630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.794630 (E_RNA) where: Base-Base interactions energy: -610.552 where: short stacking energy: -258.705 Base-Backbone interact. energy: -1.100 local terms energy: -277.143419 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -80.479 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: 236 Temperature: 1.050000 Total energy: -826.279694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.279694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.279694 (E_RNA) where: Base-Base interactions energy: -578.694 where: short stacking energy: -246.312 Base-Backbone interact. energy: -0.828 local terms energy: -246.757741 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -74.933 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: 236 Temperature: 1.100000 Total energy: -802.346895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.346895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.346895 (E_RNA) where: Base-Base interactions energy: -558.589 where: short stacking energy: -248.385 Base-Backbone interact. energy: -0.293 local terms energy: -243.465209 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -739.332001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.332001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.332001 (E_RNA) where: Base-Base interactions energy: -498.064 where: short stacking energy: -232.362 Base-Backbone interact. energy: -0.359 local terms energy: -240.908864 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -67.687 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -747.783475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.783475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.783475 (E_RNA) where: Base-Base interactions energy: -501.483 where: short stacking energy: -214.073 Base-Backbone interact. energy: 1.002 local terms energy: -247.302239 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -68.890 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -646.025303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.025303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.025303 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -179.951 Base-Backbone interact. energy: 0.125 local terms energy: -242.758753 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -519.100611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.100611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100611 (E_RNA) where: Base-Base interactions energy: -331.030 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.802 local terms energy: -187.269019 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -248.359433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.359433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.359433 (E_RNA) where: Base-Base interactions energy: -106.317 where: short stacking energy: -83.287 Base-Backbone interact. energy: -0.825 local terms energy: -141.216916 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: 4.980 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -910.644270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.644270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.644270 (E_RNA) where: Base-Base interactions energy: -631.301 where: short stacking energy: -267.200 Base-Backbone interact. energy: -1.062 local terms energy: -278.281500 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -81.808 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: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -911.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.249317 (E_RNA) where: Base-Base interactions energy: -629.594 where: short stacking energy: -266.941 Base-Backbone interact. energy: -0.856 local terms energy: -280.799394 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -81.116 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -876.551081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.551081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.551081 (E_RNA) where: Base-Base interactions energy: -615.012 where: short stacking energy: -255.308 Base-Backbone interact. energy: 0.785 local terms energy: -262.324878 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -78.384 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -813.787035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.787035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.787035 (E_RNA) where: Base-Base interactions energy: -561.666 where: short stacking energy: -237.518 Base-Backbone interact. energy: -0.135 local terms energy: -251.985419 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -73.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -803.289237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.289237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.289237 (E_RNA) where: Base-Base interactions energy: -554.838 where: short stacking energy: -246.406 Base-Backbone interact. energy: 0.217 local terms energy: -248.668822 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -77.199 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -786.108934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.108934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.108934 (E_RNA) where: Base-Base interactions energy: -539.652 where: short stacking energy: -218.567 Base-Backbone interact. energy: -0.351 local terms energy: -246.106064 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -70.588 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -734.523343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.523343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.523343 (E_RNA) where: Base-Base interactions energy: -494.669 where: short stacking energy: -218.821 Base-Backbone interact. energy: -0.047 local terms energy: -239.807800 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -74.343 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -693.905605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.905605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.905605 (E_RNA) where: Base-Base interactions energy: -470.707 where: short stacking energy: -204.211 Base-Backbone interact. energy: -0.048 local terms energy: -223.150704 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -56.689 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -518.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.594836 (E_RNA) where: Base-Base interactions energy: -322.431 where: short stacking energy: -148.315 Base-Backbone interact. energy: -1.398 local terms energy: -194.765834 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -38.482 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -244.794044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.794044 (E_RNA) where: Base-Base interactions energy: -109.556 where: short stacking energy: -68.363 Base-Backbone interact. energy: -1.691 local terms energy: -133.546569 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: 4.190 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -931.651186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.651186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.651186 (E_RNA) where: Base-Base interactions energy: -646.088 where: short stacking energy: -263.611 Base-Backbone interact. energy: -0.537 local terms energy: -285.025628 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -84.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -889.469557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.469557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.469557 (E_RNA) where: Base-Base interactions energy: -618.880 where: short stacking energy: -251.909 Base-Backbone interact. energy: -0.674 local terms energy: -269.915228 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -82.076 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -893.947204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.947204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.947204 (E_RNA) where: Base-Base interactions energy: -622.344 where: short stacking energy: -264.742 Base-Backbone interact. energy: 1.110 local terms energy: -272.713471 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -85.610 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: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -842.091409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.091409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.091409 (E_RNA) where: Base-Base interactions energy: -571.912 where: short stacking energy: -250.237 Base-Backbone interact. energy: -0.247 local terms energy: -269.933017 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -798.651149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.651149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.651149 (E_RNA) where: Base-Base interactions energy: -535.553 where: short stacking energy: -219.382 Base-Backbone interact. energy: -0.167 local terms energy: -262.931453 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -785.399255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.399255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.399255 (E_RNA) where: Base-Base interactions energy: -542.428 where: short stacking energy: -232.771 Base-Backbone interact. energy: -1.190 local terms energy: -241.781780 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -71.443 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -748.371181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.371181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.371181 (E_RNA) where: Base-Base interactions energy: -503.726 where: short stacking energy: -215.155 Base-Backbone interact. energy: -0.280 local terms energy: -244.365756 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -72.862 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -707.355166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.355166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.355166 (E_RNA) where: Base-Base interactions energy: -489.790 where: short stacking energy: -194.721 Base-Backbone interact. energy: -1.009 local terms energy: -216.556644 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -59.987 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -537.227508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227508 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -159.919 Base-Backbone interact. energy: -1.490 local terms energy: -182.146009 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -34.797 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -287.595174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.595174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.595174 (E_RNA) where: Base-Base interactions energy: -133.096 where: short stacking energy: -93.914 Base-Backbone interact. energy: 0.431 local terms energy: -154.930088 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -4.572 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -924.758169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.758169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.758169 (E_RNA) where: Base-Base interactions energy: -644.977 where: short stacking energy: -269.069 Base-Backbone interact. energy: -1.166 local terms energy: -278.615415 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -85.268 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -883.145191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.145191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.145191 (E_RNA) where: Base-Base interactions energy: -596.131 where: short stacking energy: -260.738 Base-Backbone interact. energy: -0.858 local terms energy: -286.155992 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -84.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -873.554776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.554776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.554776 (E_RNA) where: Base-Base interactions energy: -606.874 where: short stacking energy: -241.277 Base-Backbone interact. energy: -0.791 local terms energy: -265.889343 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -74.885 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: 239 Temperature: 1.050000 Total energy: -843.286307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.286307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.286307 (E_RNA) where: Base-Base interactions energy: -583.449 where: short stacking energy: -247.934 Base-Backbone interact. energy: 0.209 local terms energy: -260.046147 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -78.294 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -818.082690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.082690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.082690 (E_RNA) where: Base-Base interactions energy: -558.950 where: short stacking energy: -228.536 Base-Backbone interact. energy: -0.387 local terms energy: -258.745334 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -70.460 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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -806.025854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.025854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.025854 (E_RNA) where: Base-Base interactions energy: -542.055 where: short stacking energy: -236.950 Base-Backbone interact. energy: -0.109 local terms energy: -263.861967 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -78.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -740.474204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.474204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.474204 (E_RNA) where: Base-Base interactions energy: -503.500 where: short stacking energy: -222.032 Base-Backbone interact. energy: -0.183 local terms energy: -236.790385 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -61.576 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -719.429167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.429167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.429167 (E_RNA) where: Base-Base interactions energy: -469.319 where: short stacking energy: -210.068 Base-Backbone interact. energy: -0.668 local terms energy: -249.441249 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -72.781 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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -519.621738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.621738 (E_RNA) where: Base-Base interactions energy: -333.897 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.550 local terms energy: -185.175090 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -35.849 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -251.241724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.241724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.241724 (E_RNA) where: Base-Base interactions energy: -107.186 where: short stacking energy: -72.160 Base-Backbone interact. energy: -0.166 local terms energy: -143.889444 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: 11.617 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -918.046297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.046297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.046297 (E_RNA) where: Base-Base interactions energy: -635.866 where: short stacking energy: -254.266 Base-Backbone interact. energy: -0.785 local terms energy: -281.395179 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -45.672 tors. eta vs tors. theta energy: -79.088 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -892.304160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.304160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.304160 (E_RNA) where: Base-Base interactions energy: -608.103 where: short stacking energy: -267.451 Base-Backbone interact. energy: -0.136 local terms energy: -284.065186 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -83.642 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -869.670450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.670450 (E_RNA) where: Base-Base interactions energy: -603.129 where: short stacking energy: -254.096 Base-Backbone interact. energy: -0.275 local terms energy: -266.265779 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -79.796 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: 240 Temperature: 1.050000 Total energy: -846.012157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.012157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.012157 (E_RNA) where: Base-Base interactions energy: -594.496 where: short stacking energy: -246.225 Base-Backbone interact. energy: -0.342 local terms energy: -251.174630 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -75.254 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -819.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.819615 (E_RNA) where: Base-Base interactions energy: -562.344 where: short stacking energy: -230.652 Base-Backbone interact. energy: 1.619 local terms energy: -259.094096 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -75.835 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: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -799.980553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.980553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.980553 (E_RNA) where: Base-Base interactions energy: -564.009 where: short stacking energy: -226.870 Base-Backbone interact. energy: -1.436 local terms energy: -234.535648 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -71.051 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -725.937857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.937857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.937857 (E_RNA) where: Base-Base interactions energy: -498.217 where: short stacking energy: -210.427 Base-Backbone interact. energy: -0.559 local terms energy: -227.161958 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -720.286939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.286939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.286939 (E_RNA) where: Base-Base interactions energy: -481.208 where: short stacking energy: -219.673 Base-Backbone interact. energy: -0.479 local terms energy: -238.599313 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -68.859 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -514.911184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.911184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.911184 (E_RNA) where: Base-Base interactions energy: -305.514 where: short stacking energy: -137.663 Base-Backbone interact. energy: 0.518 local terms energy: -209.914832 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -26.247 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -223.532373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.532373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.532373 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -55.828 Base-Backbone interact. energy: -1.176 local terms energy: -139.892235 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: 12.178 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -914.499878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.499878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.499878 (E_RNA) where: Base-Base interactions energy: -637.327 where: short stacking energy: -271.179 Base-Backbone interact. energy: -0.014 local terms energy: -277.159035 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -80.209 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -891.230250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.230250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.230250 (E_RNA) where: Base-Base interactions energy: -608.731 where: short stacking energy: -257.741 Base-Backbone interact. energy: -0.358 local terms energy: -282.141526 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -86.409 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -856.113846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.113846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.113846 (E_RNA) where: Base-Base interactions energy: -585.609 where: short stacking energy: -254.544 Base-Backbone interact. energy: -0.396 local terms energy: -270.108982 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -816.593226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.593226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.593226 (E_RNA) where: Base-Base interactions energy: -567.897 where: short stacking energy: -228.492 Base-Backbone interact. energy: -0.070 local terms energy: -248.626143 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -822.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.364937 (E_RNA) where: Base-Base interactions energy: -574.095 where: short stacking energy: -240.307 Base-Backbone interact. energy: -0.767 local terms energy: -247.503355 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -72.203 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -788.288302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.288302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.288302 (E_RNA) where: Base-Base interactions energy: -540.079 where: short stacking energy: -221.692 Base-Backbone interact. energy: -0.370 local terms energy: -247.839076 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -67.225 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -712.401185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.401185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.401185 (E_RNA) where: Base-Base interactions energy: -488.795 where: short stacking energy: -206.238 Base-Backbone interact. energy: -0.044 local terms energy: -223.562413 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -65.074 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: 241 Temperature: 1.250000 Total energy: -722.275619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.275619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275619 (E_RNA) where: Base-Base interactions energy: -498.580 where: short stacking energy: -208.592 Base-Backbone interact. energy: -1.087 local terms energy: -222.608262 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -67.246 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -505.925118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925118 (E_RNA) where: Base-Base interactions energy: -319.681 where: short stacking energy: -133.136 Base-Backbone interact. energy: -1.656 local terms energy: -184.588335 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -29.601 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -220.721934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.721934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.721934 (E_RNA) where: Base-Base interactions energy: -84.809 where: short stacking energy: -62.424 Base-Backbone interact. energy: 3.957 local terms energy: -139.869795 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: 0.565 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -913.147098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.147098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.147098 (E_RNA) where: Base-Base interactions energy: -644.405 where: short stacking energy: -266.095 Base-Backbone interact. energy: -0.349 local terms energy: -268.393244 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -82.251 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -897.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.027272 (E_RNA) where: Base-Base interactions energy: -614.249 where: short stacking energy: -270.245 Base-Backbone interact. energy: -0.501 local terms energy: -282.276982 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -82.942 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -845.413149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.413149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.413149 (E_RNA) where: Base-Base interactions energy: -586.984 where: short stacking energy: -235.789 Base-Backbone interact. energy: -0.518 local terms energy: -257.910701 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -838.286136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.286136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.286136 (E_RNA) where: Base-Base interactions energy: -575.817 where: short stacking energy: -229.524 Base-Backbone interact. energy: -0.925 local terms energy: -261.544065 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -843.081024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.081024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.081024 (E_RNA) where: Base-Base interactions energy: -589.273 where: short stacking energy: -269.679 Base-Backbone interact. energy: -0.212 local terms energy: -253.595525 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -82.065 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -800.849315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.849315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.849315 (E_RNA) where: Base-Base interactions energy: -550.534 where: short stacking energy: -230.995 Base-Backbone interact. energy: -0.638 local terms energy: -249.678046 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -73.544 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -715.278592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.278592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.278592 (E_RNA) where: Base-Base interactions energy: -491.662 where: short stacking energy: -211.531 Base-Backbone interact. energy: -1.009 local terms energy: -222.607425 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -67.845 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: 242 Temperature: 1.250000 Total energy: -719.786128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.786128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.786128 (E_RNA) where: Base-Base interactions energy: -479.876 where: short stacking energy: -208.429 Base-Backbone interact. energy: 0.215 local terms energy: -240.125045 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -69.272 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -511.605089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605089 (E_RNA) where: Base-Base interactions energy: -354.158 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.940 local terms energy: -156.507931 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -38.878 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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -214.556138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.556138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.556138 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -66.172 Base-Backbone interact. energy: 4.332 local terms energy: -135.528066 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: 3.777 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -919.211316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.211316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.211316 (E_RNA) where: Base-Base interactions energy: -636.535 where: short stacking energy: -272.963 Base-Backbone interact. energy: -0.392 local terms energy: -282.284057 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -83.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -887.570125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.570125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.570125 (E_RNA) where: Base-Base interactions energy: -611.341 where: short stacking energy: -272.072 Base-Backbone interact. energy: -0.622 local terms energy: -275.606657 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -85.355 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -839.928626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.928626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.928626 (E_RNA) where: Base-Base interactions energy: -597.987 where: short stacking energy: -250.080 Base-Backbone interact. energy: -0.972 local terms energy: -240.970305 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -72.995 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -849.028206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.028206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.028206 (E_RNA) where: Base-Base interactions energy: -586.465 where: short stacking energy: -250.356 Base-Backbone interact. energy: -0.105 local terms energy: -262.458363 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -79.414 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -832.085376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.085376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.085376 (E_RNA) where: Base-Base interactions energy: -582.264 where: short stacking energy: -254.670 Base-Backbone interact. energy: -0.237 local terms energy: -249.584555 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -78.616 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -793.984756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.984756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.984756 (E_RNA) where: Base-Base interactions energy: -561.986 where: short stacking energy: -230.154 Base-Backbone interact. energy: -0.876 local terms energy: -231.122984 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -68.664 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: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -749.301842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.301842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.301842 (E_RNA) where: Base-Base interactions energy: -517.099 where: short stacking energy: -225.107 Base-Backbone interact. energy: -0.709 local terms energy: -231.494156 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -67.315 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -728.292262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.292262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.292262 (E_RNA) where: Base-Base interactions energy: -497.125 where: short stacking energy: -213.330 Base-Backbone interact. energy: -0.101 local terms energy: -231.065900 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -66.538 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -501.562237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562237 (E_RNA) where: Base-Base interactions energy: -308.160 where: short stacking energy: -134.750 Base-Backbone interact. energy: -1.090 local terms energy: -192.312110 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -195.055119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.055119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.055119 (E_RNA) where: Base-Base interactions energy: -68.098 where: short stacking energy: -56.515 Base-Backbone interact. energy: 1.627 local terms energy: -128.584342 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -26.836 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -919.554730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.554730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.554730 (E_RNA) where: Base-Base interactions energy: -636.237 where: short stacking energy: -260.191 Base-Backbone interact. energy: -0.135 local terms energy: -283.183428 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -46.225 tors. eta vs tors. theta energy: -79.394 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -898.389247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.389247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.389247 (E_RNA) where: Base-Base interactions energy: -619.727 where: short stacking energy: -257.164 Base-Backbone interact. energy: -0.049 local terms energy: -278.613338 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -87.108 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -864.391571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.391571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.391571 (E_RNA) where: Base-Base interactions energy: -595.831 where: short stacking energy: -260.089 Base-Backbone interact. energy: -0.900 local terms energy: -267.660118 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -79.325 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -824.871251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.871251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.871251 (E_RNA) where: Base-Base interactions energy: -571.180 where: short stacking energy: -251.545 Base-Backbone interact. energy: 0.406 local terms energy: -254.096973 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -827.330755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.330755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.330755 (E_RNA) where: Base-Base interactions energy: -564.468 where: short stacking energy: -252.263 Base-Backbone interact. energy: -1.720 local terms energy: -261.142614 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -77.318 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -831.559909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.559909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.559909 (E_RNA) where: Base-Base interactions energy: -577.226 where: short stacking energy: -249.361 Base-Backbone interact. energy: -0.756 local terms energy: -253.577953 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -85.732 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: 244 Temperature: 1.200000 Total energy: -738.588944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.588944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.588944 (E_RNA) where: Base-Base interactions energy: -509.157 where: short stacking energy: -224.238 Base-Backbone interact. energy: -0.453 local terms energy: -228.979268 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -74.228 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -715.677802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.677802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.677802 (E_RNA) where: Base-Base interactions energy: -485.180 where: short stacking energy: -197.145 Base-Backbone interact. energy: -0.303 local terms energy: -230.193901 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -57.978 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -522.164584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.164584 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -152.044 Base-Backbone interact. energy: 0.183 local terms energy: -189.906435 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -38.794 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -206.970518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.970518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.970518 (E_RNA) where: Base-Base interactions energy: -66.427 where: short stacking energy: -46.260 Base-Backbone interact. energy: 2.859 local terms energy: -143.402586 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: 12.177 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -915.041464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.041464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.041464 (E_RNA) where: Base-Base interactions energy: -626.760 where: short stacking energy: -274.308 Base-Backbone interact. energy: -0.219 local terms energy: -288.063050 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -83.224 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -890.361004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.361004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.361004 (E_RNA) where: Base-Base interactions energy: -609.786 where: short stacking energy: -254.571 Base-Backbone interact. energy: -0.218 local terms energy: -280.357677 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -871.330775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.330775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.330775 (E_RNA) where: Base-Base interactions energy: -597.426 where: short stacking energy: -249.756 Base-Backbone interact. energy: -1.121 local terms energy: -272.783909 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -841.104411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.104411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.104411 (E_RNA) where: Base-Base interactions energy: -582.827 where: short stacking energy: -257.497 Base-Backbone interact. energy: -1.306 local terms energy: -256.971826 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -788.681998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.681998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.681998 (E_RNA) where: Base-Base interactions energy: -548.795 where: short stacking energy: -228.937 Base-Backbone interact. energy: -0.450 local terms energy: -239.436243 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -824.544462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.544462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.544462 (E_RNA) where: Base-Base interactions energy: -566.635 where: short stacking energy: -250.096 Base-Backbone interact. energy: 0.172 local terms energy: -258.081457 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -82.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -737.310588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.310588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.310588 (E_RNA) where: Base-Base interactions energy: -516.131 where: short stacking energy: -207.147 Base-Backbone interact. energy: 0.821 local terms energy: -222.001430 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -674.603306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.603306 (E_RNA) where: Base-Base interactions energy: -457.717 where: short stacking energy: -195.593 Base-Backbone interact. energy: 0.925 local terms energy: -217.811550 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -520.392309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.392309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.392309 (E_RNA) where: Base-Base interactions energy: -333.302 where: short stacking energy: -133.496 Base-Backbone interact. energy: 7.414 local terms energy: -194.504531 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -32.719 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -215.935790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.935790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.935790 (E_RNA) where: Base-Base interactions energy: -91.160 where: short stacking energy: -68.952 Base-Backbone interact. energy: 9.111 local terms energy: -133.886399 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: 0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -910.154371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.154371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.154371 (E_RNA) where: Base-Base interactions energy: -632.675 where: short stacking energy: -257.445 Base-Backbone interact. energy: -0.541 local terms energy: -276.938162 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -76.060 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -895.713615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.713615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.713615 (E_RNA) where: Base-Base interactions energy: -616.229 where: short stacking energy: -255.298 Base-Backbone interact. energy: -1.440 local terms energy: -278.044739 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -80.265 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -876.316285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.316285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.316285 (E_RNA) where: Base-Base interactions energy: -607.036 where: short stacking energy: -254.429 Base-Backbone interact. energy: 0.018 local terms energy: -269.298474 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -78.646 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: 246 Temperature: 1.050000 Total energy: -856.980108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.980108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.980108 (E_RNA) where: Base-Base interactions energy: -599.178 where: short stacking energy: -243.927 Base-Backbone interact. energy: -1.885 local terms energy: -255.917256 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -77.410 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -814.495065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.495065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.495065 (E_RNA) where: Base-Base interactions energy: -552.036 where: short stacking energy: -236.422 Base-Backbone interact. energy: -0.518 local terms energy: -261.941307 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -81.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -790.853111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.853111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.853111 (E_RNA) where: Base-Base interactions energy: -546.171 where: short stacking energy: -226.098 Base-Backbone interact. energy: -1.292 local terms energy: -243.389870 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -71.812 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -745.081730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.081730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.081730 (E_RNA) where: Base-Base interactions energy: -504.454 where: short stacking energy: -202.886 Base-Backbone interact. energy: -0.660 local terms energy: -239.967809 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -66.735 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -702.276634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.276634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.276634 (E_RNA) where: Base-Base interactions energy: -461.837 where: short stacking energy: -205.765 Base-Backbone interact. energy: -0.586 local terms energy: -239.854017 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -510.926617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.926617 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -149.942 Base-Backbone interact. energy: 0.300 local terms energy: -186.645811 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -35.708 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -216.248121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.248121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.248121 (E_RNA) where: Base-Base interactions energy: -63.445 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.999 local terms energy: -151.804306 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: 1.656 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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -907.298202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.298202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.298202 (E_RNA) where: Base-Base interactions energy: -612.467 where: short stacking energy: -264.394 Base-Backbone interact. energy: -0.444 local terms energy: -294.387400 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -85.946 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -879.223259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.223259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.223259 (E_RNA) where: Base-Base interactions energy: -617.402 where: short stacking energy: -254.604 Base-Backbone interact. energy: -0.583 local terms energy: -261.239101 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -77.256 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -866.498681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.498681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.498681 (E_RNA) where: Base-Base interactions energy: -593.069 where: short stacking energy: -258.552 Base-Backbone interact. energy: -0.041 local terms energy: -273.389183 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -84.058 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -836.231375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.231375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.231375 (E_RNA) where: Base-Base interactions energy: -581.950 where: short stacking energy: -251.613 Base-Backbone interact. energy: -0.799 local terms energy: -253.482917 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -73.081 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -824.193653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.193653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.193653 (E_RNA) where: Base-Base interactions energy: -571.639 where: short stacking energy: -224.510 Base-Backbone interact. energy: 4.632 local terms energy: -257.186674 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -75.723 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -734.378148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.378148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.378148 (E_RNA) where: Base-Base interactions energy: -491.825 where: short stacking energy: -214.466 Base-Backbone interact. energy: -0.172 local terms energy: -242.381567 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -71.438 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -756.443686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.443686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.443686 (E_RNA) where: Base-Base interactions energy: -526.046 where: short stacking energy: -212.736 Base-Backbone interact. energy: 0.693 local terms energy: -231.090987 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -720.545355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.545355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.545355 (E_RNA) where: Base-Base interactions energy: -491.617 where: short stacking energy: -206.093 Base-Backbone interact. energy: -1.606 local terms energy: -227.322494 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -460.191944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.191944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.191944 (E_RNA) where: Base-Base interactions energy: -292.885 where: short stacking energy: -133.040 Base-Backbone interact. energy: 2.133 local terms energy: -169.439876 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -31.340 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: 247 Temperature: 1.350000 Total energy: -239.456054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.456054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.456054 (E_RNA) where: Base-Base interactions energy: -102.341 where: short stacking energy: -71.181 Base-Backbone interact. energy: 3.589 local terms energy: -140.703461 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -16.205 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -902.760308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.760308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.760308 (E_RNA) where: Base-Base interactions energy: -623.613 where: short stacking energy: -259.849 Base-Backbone interact. energy: -0.357 local terms energy: -278.790661 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -83.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -881.845182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.845182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.845182 (E_RNA) where: Base-Base interactions energy: -609.054 where: short stacking energy: -253.510 Base-Backbone interact. energy: -1.022 local terms energy: -271.768650 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -80.407 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -870.618152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.618152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.618152 (E_RNA) where: Base-Base interactions energy: -596.378 where: short stacking energy: -250.824 Base-Backbone interact. energy: -0.221 local terms energy: -274.018450 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -84.642 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -850.127250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.127250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.127250 (E_RNA) where: Base-Base interactions energy: -588.839 where: short stacking energy: -257.678 Base-Backbone interact. energy: -0.175 local terms energy: -261.113676 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -840.258383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.258383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.258383 (E_RNA) where: Base-Base interactions energy: -575.837 where: short stacking energy: -233.449 Base-Backbone interact. energy: -2.078 local terms energy: -262.342737 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -75.042 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -747.256423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.256423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.256423 (E_RNA) where: Base-Base interactions energy: -517.607 where: short stacking energy: -240.590 Base-Backbone interact. energy: 2.117 local terms energy: -231.765816 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -78.157 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -729.555351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.555351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.555351 (E_RNA) where: Base-Base interactions energy: -491.226 where: short stacking energy: -237.099 Base-Backbone interact. energy: -0.948 local terms energy: -237.381127 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -63.430 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -724.166017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.166017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.166017 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -199.793 Base-Backbone interact. energy: 0.484 local terms energy: -211.306028 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -61.671 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -511.173690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.173690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.173690 (E_RNA) where: Base-Base interactions energy: -330.638 where: short stacking energy: -162.715 Base-Backbone interact. energy: 0.810 local terms energy: -181.345281 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -230.247380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.247380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.247380 (E_RNA) where: Base-Base interactions energy: -101.127 where: short stacking energy: -72.262 Base-Backbone interact. energy: 2.620 local terms energy: -131.740111 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -21.887 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: 249 Temperature: 0.900000 Total energy: -890.749703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.749703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.749703 (E_RNA) where: Base-Base interactions energy: -597.740 where: short stacking energy: -249.525 Base-Backbone interact. energy: -1.133 local terms energy: -291.876117 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -78.109 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -911.995918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.995918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.995918 (E_RNA) where: Base-Base interactions energy: -626.593 where: short stacking energy: -251.208 Base-Backbone interact. energy: -0.176 local terms energy: -285.227140 where: bonds (distance) C4'-P energy: -53.448 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -81.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -882.824835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.824835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.824835 (E_RNA) where: Base-Base interactions energy: -630.645 where: short stacking energy: -258.003 Base-Backbone interact. energy: 0.646 local terms energy: -252.826002 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -73.761 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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -855.709708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.709708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.709708 (E_RNA) where: Base-Base interactions energy: -598.253 where: short stacking energy: -259.932 Base-Backbone interact. energy: 0.474 local terms energy: -257.931406 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -73.602 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -838.938410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.938410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.938410 (E_RNA) where: Base-Base interactions energy: -576.706 where: short stacking energy: -242.947 Base-Backbone interact. energy: -0.118 local terms energy: -262.113994 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -76.159 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: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -769.836119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.836119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.836119 (E_RNA) where: Base-Base interactions energy: -537.181 where: short stacking energy: -240.008 Base-Backbone interact. energy: -0.664 local terms energy: -231.991807 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -69.706 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -743.389352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.389352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.389352 (E_RNA) where: Base-Base interactions energy: -514.130 where: short stacking energy: -226.740 Base-Backbone interact. energy: -0.344 local terms energy: -228.915167 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -69.854 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -679.892577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.892577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.892577 (E_RNA) where: Base-Base interactions energy: -482.592 where: short stacking energy: -211.915 Base-Backbone interact. energy: -1.092 local terms energy: -196.208685 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -52.661 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -527.361956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.361956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.361956 (E_RNA) where: Base-Base interactions energy: -332.272 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.590 local terms energy: -194.500163 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -238.220815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.220815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.220815 (E_RNA) where: Base-Base interactions energy: -110.097 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.950 local terms energy: -127.173903 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: 11.039 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -907.541110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.541110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.541110 (E_RNA) where: Base-Base interactions energy: -624.357 where: short stacking energy: -261.425 Base-Backbone interact. energy: -0.939 local terms energy: -282.245037 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -79.574 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -890.614388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.614388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.614388 (E_RNA) where: Base-Base interactions energy: -628.368 where: short stacking energy: -258.486 Base-Backbone interact. energy: -0.326 local terms energy: -261.920710 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -80.005 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -868.398852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.398852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.398852 (E_RNA) where: Base-Base interactions energy: -593.036 where: short stacking energy: -269.779 Base-Backbone interact. energy: -1.870 local terms energy: -273.493083 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -85.690 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -847.119074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.119074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.119074 (E_RNA) where: Base-Base interactions energy: -581.116 where: short stacking energy: -247.361 Base-Backbone interact. energy: -0.370 local terms energy: -265.632556 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -809.811580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.811580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.811580 (E_RNA) where: Base-Base interactions energy: -553.836 where: short stacking energy: -216.269 Base-Backbone interact. energy: -0.084 local terms energy: -255.891490 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -755.847533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.847533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.847533 (E_RNA) where: Base-Base interactions energy: -519.833 where: short stacking energy: -203.284 Base-Backbone interact. energy: 0.057 local terms energy: -236.071257 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -742.173662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.173662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.173662 (E_RNA) where: Base-Base interactions energy: -512.411 where: short stacking energy: -215.951 Base-Backbone interact. energy: -0.412 local terms energy: -229.350844 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -67.306 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: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -658.578311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.578311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.578311 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -200.647 Base-Backbone interact. energy: -0.141 local terms energy: -214.832505 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -55.897 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -493.874944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.874944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.874944 (E_RNA) where: Base-Base interactions energy: -322.047 where: short stacking energy: -128.682 Base-Backbone interact. energy: 0.790 local terms energy: -172.618016 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -18.501 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -213.184727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184727 (E_RNA) where: Base-Base interactions energy: -76.633 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.808 local terms energy: -135.743415 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: 3.244 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -906.371204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.371204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.371204 (E_RNA) where: Base-Base interactions energy: -630.224 where: short stacking energy: -255.871 Base-Backbone interact. energy: -0.288 local terms energy: -275.859365 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -77.951 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: 251 Temperature: 0.950000 Total energy: -890.560302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.560302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.560302 (E_RNA) where: Base-Base interactions energy: -605.916 where: short stacking energy: -257.118 Base-Backbone interact. energy: -0.684 local terms energy: -283.959701 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -79.810 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -860.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.318666 (E_RNA) where: Base-Base interactions energy: -584.316 where: short stacking energy: -241.274 Base-Backbone interact. energy: -0.424 local terms energy: -275.579148 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -81.638 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: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -851.366973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.366973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.366973 (E_RNA) where: Base-Base interactions energy: -586.724 where: short stacking energy: -239.481 Base-Backbone interact. energy: -0.105 local terms energy: -264.538455 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -79.164 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -813.328968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.328968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.328968 (E_RNA) where: Base-Base interactions energy: -567.912 where: short stacking energy: -249.864 Base-Backbone interact. energy: -0.129 local terms energy: -245.287872 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -772.882270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.882270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.882270 (E_RNA) where: Base-Base interactions energy: -525.130 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.479 local terms energy: -247.273316 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -723.883589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.883589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.883589 (E_RNA) where: Base-Base interactions energy: -504.523 where: short stacking energy: -204.759 Base-Backbone interact. energy: 1.074 local terms energy: -220.434496 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -58.462 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -673.675675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.675675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.675675 (E_RNA) where: Base-Base interactions energy: -465.342 where: short stacking energy: -211.476 Base-Backbone interact. energy: -1.979 local terms energy: -206.354277 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -58.321 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -568.114647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114647 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -178.319 Base-Backbone interact. energy: -1.133 local terms energy: -191.671151 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -48.905 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -205.938072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.938072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.938072 (E_RNA) where: Base-Base interactions energy: -70.770 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.240 local terms energy: -134.928570 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: 10.591 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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -914.708286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.708286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.708286 (E_RNA) where: Base-Base interactions energy: -629.212 where: short stacking energy: -265.389 Base-Backbone interact. energy: -0.253 local terms energy: -285.242975 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -86.427 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -874.180370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.180370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.180370 (E_RNA) where: Base-Base interactions energy: -596.257 where: short stacking energy: -267.369 Base-Backbone interact. energy: -0.955 local terms energy: -276.968033 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -82.927 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -850.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.546597 (E_RNA) where: Base-Base interactions energy: -582.583 where: short stacking energy: -244.025 Base-Backbone interact. energy: 0.138 local terms energy: -268.102207 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -836.139018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.139018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.139018 (E_RNA) where: Base-Base interactions energy: -560.510 where: short stacking energy: -241.460 Base-Backbone interact. energy: -0.259 local terms energy: -275.370089 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -76.807 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -780.434210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.434210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.434210 (E_RNA) where: Base-Base interactions energy: -531.350 where: short stacking energy: -230.367 Base-Backbone interact. energy: -0.363 local terms energy: -248.721056 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -73.777 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -792.121944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.121944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.121944 (E_RNA) where: Base-Base interactions energy: -555.277 where: short stacking energy: -232.984 Base-Backbone interact. energy: -0.277 local terms energy: -236.568619 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -68.604 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -730.901215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.901215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.901215 (E_RNA) where: Base-Base interactions energy: -491.820 where: short stacking energy: -212.326 Base-Backbone interact. energy: -0.771 local terms energy: -238.310220 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -72.051 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -633.696152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.696152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.696152 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.206 local terms energy: -231.693743 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -52.242 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -539.636607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.636607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.636607 (E_RNA) where: Base-Base interactions energy: -330.062 where: short stacking energy: -158.500 Base-Backbone interact. energy: -1.395 local terms energy: -208.179751 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -40.180 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -210.013339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.013339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.013339 (E_RNA) where: Base-Base interactions energy: -62.616 where: short stacking energy: -43.551 Base-Backbone interact. energy: 0.825 local terms energy: -148.221755 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: 14.034 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -910.759243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.759243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.759243 (E_RNA) where: Base-Base interactions energy: -628.308 where: short stacking energy: -273.308 Base-Backbone interact. energy: -0.328 local terms energy: -282.123225 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -82.851 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: 253 Temperature: 0.950000 Total energy: -867.719430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.719430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.719430 (E_RNA) where: Base-Base interactions energy: -597.623 where: short stacking energy: -254.308 Base-Backbone interact. energy: -0.040 local terms energy: -270.056417 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -85.843 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: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -865.694426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.694426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.694426 (E_RNA) where: Base-Base interactions energy: -591.176 where: short stacking energy: -249.327 Base-Backbone interact. energy: -0.743 local terms energy: -273.775093 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -850.257123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.257123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.257123 (E_RNA) where: Base-Base interactions energy: -579.361 where: short stacking energy: -245.270 Base-Backbone interact. energy: -0.241 local terms energy: -270.655140 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -75.805 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -775.988683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.988683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.988683 (E_RNA) where: Base-Base interactions energy: -519.636 where: short stacking energy: -231.939 Base-Backbone interact. energy: -0.134 local terms energy: -256.219075 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -78.474 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -822.617805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.617805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.617805 (E_RNA) where: Base-Base interactions energy: -571.719 where: short stacking energy: -244.872 Base-Backbone interact. energy: 0.990 local terms energy: -251.888176 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -739.765091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.765091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.765091 (E_RNA) where: Base-Base interactions energy: -513.602 where: short stacking energy: -218.154 Base-Backbone interact. energy: 0.208 local terms energy: -226.371800 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -657.811562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.811562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.811562 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -193.017 Base-Backbone interact. energy: -0.394 local terms energy: -218.998454 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -494.875179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.875179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.875179 (E_RNA) where: Base-Base interactions energy: -314.306 where: short stacking energy: -141.220 Base-Backbone interact. energy: -0.420 local terms energy: -180.149614 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -33.653 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -215.628183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.628183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628183 (E_RNA) where: Base-Base interactions energy: -86.622 where: short stacking energy: -64.524 Base-Backbone interact. energy: 1.034 local terms energy: -130.039299 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -22.728 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -927.436185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.436185 (E_RNA) where: Base-Base interactions energy: -637.722 where: short stacking energy: -272.176 Base-Backbone interact. energy: -0.997 local terms energy: -288.716519 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -85.055 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -865.688441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.688441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.688441 (E_RNA) where: Base-Base interactions energy: -594.267 where: short stacking energy: -246.332 Base-Backbone interact. energy: -0.814 local terms energy: -270.606944 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -848.399443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.399443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.399443 (E_RNA) where: Base-Base interactions energy: -580.893 where: short stacking energy: -246.015 Base-Backbone interact. energy: -0.648 local terms energy: -266.858154 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -76.462 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -852.630431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.630431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.630431 (E_RNA) where: Base-Base interactions energy: -572.809 where: short stacking energy: -240.340 Base-Backbone interact. energy: -1.072 local terms energy: -278.749639 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -830.207585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.207585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.207585 (E_RNA) where: Base-Base interactions energy: -580.938 where: short stacking energy: -245.084 Base-Backbone interact. energy: -0.412 local terms energy: -248.857856 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -72.295 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -764.541572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.541572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.541572 (E_RNA) where: Base-Base interactions energy: -508.483 where: short stacking energy: -226.241 Base-Backbone interact. energy: -0.255 local terms energy: -255.803432 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -74.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -715.358509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.358509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.358509 (E_RNA) where: Base-Base interactions energy: -491.115 where: short stacking energy: -201.000 Base-Backbone interact. energy: -0.272 local terms energy: -223.971201 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -56.769 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -680.174800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.174800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.174800 (E_RNA) where: Base-Base interactions energy: -469.152 where: short stacking energy: -213.518 Base-Backbone interact. energy: -0.425 local terms energy: -210.598162 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -531.012467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.012467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012467 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.301 local terms energy: -195.957555 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -28.644 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -229.876230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.876230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876230 (E_RNA) where: Base-Base interactions energy: -103.285 where: short stacking energy: -67.492 Base-Backbone interact. energy: 1.890 local terms energy: -128.481773 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: 5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -929.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.640782 (E_RNA) where: Base-Base interactions energy: -643.431 where: short stacking energy: -274.532 Base-Backbone interact. energy: -1.383 local terms energy: -284.827407 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -81.642 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -883.648166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.648166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.648166 (E_RNA) where: Base-Base interactions energy: -604.936 where: short stacking energy: -255.631 Base-Backbone interact. energy: -0.827 local terms energy: -277.884880 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -83.613 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -864.148855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.148855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.148855 (E_RNA) where: Base-Base interactions energy: -613.785 where: short stacking energy: -261.781 Base-Backbone interact. energy: -0.480 local terms energy: -249.884126 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -77.552 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -843.115044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.115044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.115044 (E_RNA) where: Base-Base interactions energy: -573.694 where: short stacking energy: -257.413 Base-Backbone interact. energy: -0.155 local terms energy: -269.266761 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -90.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -836.653329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.653329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.653329 (E_RNA) where: Base-Base interactions energy: -583.113 where: short stacking energy: -245.103 Base-Backbone interact. energy: -0.407 local terms energy: -253.133432 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -83.156 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -754.934901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.934901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.934901 (E_RNA) where: Base-Base interactions energy: -511.175 where: short stacking energy: -224.189 Base-Backbone interact. energy: -0.515 local terms energy: -243.244788 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -700.558313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.558313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.558313 (E_RNA) where: Base-Base interactions energy: -494.406 where: short stacking energy: -220.292 Base-Backbone interact. energy: 5.261 local terms energy: -211.412909 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -678.314223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.314223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.314223 (E_RNA) where: Base-Base interactions energy: -460.116 where: short stacking energy: -207.782 Base-Backbone interact. energy: -0.998 local terms energy: -217.200045 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -56.341 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -544.575229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.575229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.575229 (E_RNA) where: Base-Base interactions energy: -342.963 where: short stacking energy: -168.457 Base-Backbone interact. energy: -1.273 local terms energy: -200.339742 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -46.115 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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -200.739489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.739489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.739489 (E_RNA) where: Base-Base interactions energy: -71.918 where: short stacking energy: -54.570 Base-Backbone interact. energy: 1.501 local terms energy: -130.322741 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: 4.610 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -922.755379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.755379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.755379 (E_RNA) where: Base-Base interactions energy: -641.307 where: short stacking energy: -257.988 Base-Backbone interact. energy: -0.171 local terms energy: -281.277806 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -82.033 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -874.126017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.126017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.126017 (E_RNA) where: Base-Base interactions energy: -607.731 where: short stacking energy: -258.974 Base-Backbone interact. energy: -0.217 local terms energy: -266.178244 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -80.338 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -858.024537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.024537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.024537 (E_RNA) where: Base-Base interactions energy: -579.364 where: short stacking energy: -254.728 Base-Backbone interact. energy: -0.270 local terms energy: -278.390824 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -42.365 tors. eta vs tors. theta energy: -83.130 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: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -829.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.200714 (E_RNA) where: Base-Base interactions energy: -557.086 where: short stacking energy: -239.409 Base-Backbone interact. energy: -0.143 local terms energy: -271.971212 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -79.630 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -832.355941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.355941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.355941 (E_RNA) where: Base-Base interactions energy: -571.449 where: short stacking energy: -241.432 Base-Backbone interact. energy: 1.082 local terms energy: -261.988531 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -747.228796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.228796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.228796 (E_RNA) where: Base-Base interactions energy: -516.779 where: short stacking energy: -217.753 Base-Backbone interact. energy: 0.228 local terms energy: -230.677794 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -759.565004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.565004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.565004 (E_RNA) where: Base-Base interactions energy: -518.549 where: short stacking energy: -226.173 Base-Backbone interact. energy: -0.526 local terms energy: -240.489256 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -73.450 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -664.929787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.929787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.929787 (E_RNA) where: Base-Base interactions energy: -466.797 where: short stacking energy: -199.189 Base-Backbone interact. energy: -0.730 local terms energy: -197.402483 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -58.359 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -542.797194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.797194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.797194 (E_RNA) where: Base-Base interactions energy: -351.792 where: short stacking energy: -151.778 Base-Backbone interact. energy: -1.244 local terms energy: -189.761391 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -204.464441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.464441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.464441 (E_RNA) where: Base-Base interactions energy: -80.410 where: short stacking energy: -68.683 Base-Backbone interact. energy: -1.360 local terms energy: -122.694720 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -1.912 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -924.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.419501 (E_RNA) where: Base-Base interactions energy: -636.888 where: short stacking energy: -269.920 Base-Backbone interact. energy: -0.554 local terms energy: -286.977479 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -84.241 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -885.878851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.878851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.878851 (E_RNA) where: Base-Base interactions energy: -614.318 where: short stacking energy: -266.340 Base-Backbone interact. energy: 1.386 local terms energy: -272.946529 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -88.663 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: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -848.082135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.082135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.082135 (E_RNA) where: Base-Base interactions energy: -565.435 where: short stacking energy: -235.659 Base-Backbone interact. energy: -0.766 local terms energy: -281.881252 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -81.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -855.151299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.151299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.151299 (E_RNA) where: Base-Base interactions energy: -600.331 where: short stacking energy: -231.435 Base-Backbone interact. energy: -0.553 local terms energy: -254.267885 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -77.430 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -819.438081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.438081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.438081 (E_RNA) where: Base-Base interactions energy: -558.099 where: short stacking energy: -242.260 Base-Backbone interact. energy: -0.105 local terms energy: -261.233988 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -77.110 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -739.628096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.628096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.628096 (E_RNA) where: Base-Base interactions energy: -506.713 where: short stacking energy: -217.375 Base-Backbone interact. energy: -0.319 local terms energy: -232.595743 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -69.315 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -724.238476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.238476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.238476 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -207.038 Base-Backbone interact. energy: -0.189 local terms energy: -246.387356 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -67.510 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: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -639.842102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.842102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.842102 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -199.131 Base-Backbone interact. energy: 1.104 local terms energy: -206.041584 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -56.844 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -558.221732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.221732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.221732 (E_RNA) where: Base-Base interactions energy: -353.773 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.332 local terms energy: -204.116564 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -39.699 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -232.677463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.677463 (E_RNA) where: Base-Base interactions energy: -87.781 where: short stacking energy: -66.266 Base-Backbone interact. energy: 1.117 local terms energy: -146.013670 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -928.336883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.336883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.336883 (E_RNA) where: Base-Base interactions energy: -645.352 where: short stacking energy: -271.508 Base-Backbone interact. energy: -0.885 local terms energy: -282.099930 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -80.992 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -877.681528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.681528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.681528 (E_RNA) where: Base-Base interactions energy: -596.018 where: short stacking energy: -248.297 Base-Backbone interact. energy: -0.462 local terms energy: -281.202025 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -78.753 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: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -862.503450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.503450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.503450 (E_RNA) where: Base-Base interactions energy: -584.597 where: short stacking energy: -257.095 Base-Backbone interact. energy: 0.096 local terms energy: -278.002224 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -82.424 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -816.885518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.885518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.885518 (E_RNA) where: Base-Base interactions energy: -573.625 where: short stacking energy: -236.163 Base-Backbone interact. energy: -0.130 local terms energy: -243.130978 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -70.862 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -824.328974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.328974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.328974 (E_RNA) where: Base-Base interactions energy: -572.109 where: short stacking energy: -234.025 Base-Backbone interact. energy: -0.346 local terms energy: -251.873824 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -83.549 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -758.293159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.293159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.293159 (E_RNA) where: Base-Base interactions energy: -527.972 where: short stacking energy: -211.228 Base-Backbone interact. energy: -0.525 local terms energy: -229.796186 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -68.753 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -739.459316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.459316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.459316 (E_RNA) where: Base-Base interactions energy: -495.834 where: short stacking energy: -211.726 Base-Backbone interact. energy: -0.136 local terms energy: -243.488948 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -72.787 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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -601.851519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851519 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.300 local terms energy: -207.780849 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -52.051 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -532.431907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.431907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431907 (E_RNA) where: Base-Base interactions energy: -339.661 where: short stacking energy: -130.144 Base-Backbone interact. energy: 2.909 local terms energy: -195.679952 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -32.960 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: 258 Temperature: 1.350000 Total energy: -210.694806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.694806 (E_RNA) where: Base-Base interactions energy: -77.828 where: short stacking energy: -65.428 Base-Backbone interact. energy: 0.525 local terms energy: -133.392621 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: 5.749 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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -917.038741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.038741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.038741 (E_RNA) where: Base-Base interactions energy: -644.336 where: short stacking energy: -268.165 Base-Backbone interact. energy: -0.118 local terms energy: -272.585334 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -78.083 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -876.923991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.923991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.923991 (E_RNA) where: Base-Base interactions energy: -597.378 where: short stacking energy: -266.158 Base-Backbone interact. energy: -0.152 local terms energy: -279.394062 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -85.403 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -863.345044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.345044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.345044 (E_RNA) where: Base-Base interactions energy: -599.137 where: short stacking energy: -256.788 Base-Backbone interact. energy: -0.816 local terms energy: -263.391627 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -80.927 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -859.829955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.829955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.829955 (E_RNA) where: Base-Base interactions energy: -604.272 where: short stacking energy: -258.913 Base-Backbone interact. energy: -0.431 local terms energy: -255.127249 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -80.692 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -821.226463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.226463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.226463 (E_RNA) where: Base-Base interactions energy: -568.856 where: short stacking energy: -241.040 Base-Backbone interact. energy: -0.570 local terms energy: -251.800050 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -71.609 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -759.519698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.519698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.519698 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -229.276 Base-Backbone interact. energy: 1.883 local terms energy: -236.496144 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -72.925 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -740.364840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.364840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.364840 (E_RNA) where: Base-Base interactions energy: -493.904 where: short stacking energy: -223.799 Base-Backbone interact. energy: -0.166 local terms energy: -246.295256 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -69.508 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -578.394544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394544 (E_RNA) where: Base-Base interactions energy: -375.657 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.730 local terms energy: -202.007657 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -49.506 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -549.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997456 (E_RNA) where: Base-Base interactions energy: -360.058 where: short stacking energy: -175.163 Base-Backbone interact. energy: -0.408 local terms energy: -189.531354 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -44.583 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -243.522851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.522851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.522851 (E_RNA) where: Base-Base interactions energy: -108.183 where: short stacking energy: -66.372 Base-Backbone interact. energy: 2.286 local terms energy: -137.625309 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: 7.041 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -904.390308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.390308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.390308 (E_RNA) where: Base-Base interactions energy: -632.291 where: short stacking energy: -253.624 Base-Backbone interact. energy: -0.714 local terms energy: -271.385223 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -880.544806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.544806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.544806 (E_RNA) where: Base-Base interactions energy: -605.818 where: short stacking energy: -252.508 Base-Backbone interact. energy: -0.148 local terms energy: -274.578356 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -81.894 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -871.624273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.624273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.624273 (E_RNA) where: Base-Base interactions energy: -610.117 where: short stacking energy: -269.957 Base-Backbone interact. energy: -1.279 local terms energy: -260.228641 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -83.002 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -835.741709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.741709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.741709 (E_RNA) where: Base-Base interactions energy: -565.354 where: short stacking energy: -237.205 Base-Backbone interact. energy: -0.690 local terms energy: -269.697675 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -840.893705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.893705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.893705 (E_RNA) where: Base-Base interactions energy: -579.489 where: short stacking energy: -250.268 Base-Backbone interact. energy: -0.375 local terms energy: -261.029891 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -79.480 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: 260 Temperature: 1.150000 Total energy: -744.934170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.934170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.934170 (E_RNA) where: Base-Base interactions energy: -517.054 where: short stacking energy: -229.988 Base-Backbone interact. energy: -0.941 local terms energy: -226.939429 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -69.697 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -716.436779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.436779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.436779 (E_RNA) where: Base-Base interactions energy: -485.221 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.101 local terms energy: -231.114362 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -617.377777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.377777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.377777 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.201 local terms energy: -213.663265 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -47.521 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -519.436546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.436546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436546 (E_RNA) where: Base-Base interactions energy: -319.808 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.319 local terms energy: -199.309622 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -262.313375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.313375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.313375 (E_RNA) where: Base-Base interactions energy: -128.227 where: short stacking energy: -79.859 Base-Backbone interact. energy: 0.952 local terms energy: -135.039237 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: 12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -916.872966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.872966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.872966 (E_RNA) where: Base-Base interactions energy: -646.468 where: short stacking energy: -278.424 Base-Backbone interact. energy: -1.285 local terms energy: -269.119217 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -83.261 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -877.803249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.803249 (E_RNA) where: Base-Base interactions energy: -599.664 where: short stacking energy: -255.835 Base-Backbone interact. energy: -0.399 local terms energy: -277.740181 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -79.373 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -875.125737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.125737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.125737 (E_RNA) where: Base-Base interactions energy: -603.324 where: short stacking energy: -259.211 Base-Backbone interact. energy: 1.450 local terms energy: -273.252565 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -83.646 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: 261 Temperature: 1.050000 Total energy: -834.613560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.613560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.613560 (E_RNA) where: Base-Base interactions energy: -565.475 where: short stacking energy: -236.572 Base-Backbone interact. energy: 0.703 local terms energy: -269.841445 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -74.025 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: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -809.780491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.780491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.780491 (E_RNA) where: Base-Base interactions energy: -553.831 where: short stacking energy: -238.142 Base-Backbone interact. energy: 1.566 local terms energy: -257.515922 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -753.127545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.127545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.127545 (E_RNA) where: Base-Base interactions energy: -502.780 where: short stacking energy: -228.292 Base-Backbone interact. energy: -0.149 local terms energy: -250.199282 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -75.387 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -723.919452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.919452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.919452 (E_RNA) where: Base-Base interactions energy: -485.330 where: short stacking energy: -213.398 Base-Backbone interact. energy: -1.397 local terms energy: -237.191727 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -65.661 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -620.689076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.689076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.689076 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -184.786 Base-Backbone interact. energy: -0.376 local terms energy: -205.523430 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -48.603 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -517.061660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.061660 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -149.600 Base-Backbone interact. energy: -1.025 local terms energy: -193.098424 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -36.346 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: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -242.826192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.826192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.826192 (E_RNA) where: Base-Base interactions energy: -100.294 where: short stacking energy: -69.863 Base-Backbone interact. energy: -1.412 local terms energy: -141.120701 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -920.747768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.747768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.747768 (E_RNA) where: Base-Base interactions energy: -638.585 where: short stacking energy: -262.896 Base-Backbone interact. energy: 0.040 local terms energy: -282.203146 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -891.129666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.129666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.129666 (E_RNA) where: Base-Base interactions energy: -620.968 where: short stacking energy: -256.084 Base-Backbone interact. energy: -1.414 local terms energy: -268.747708 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -863.626681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.626681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.626681 (E_RNA) where: Base-Base interactions energy: -591.868 where: short stacking energy: -240.779 Base-Backbone interact. energy: -0.106 local terms energy: -271.652383 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -76.238 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -859.482844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.482844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.482844 (E_RNA) where: Base-Base interactions energy: -596.711 where: short stacking energy: -247.626 Base-Backbone interact. energy: 2.031 local terms energy: -264.802518 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -80.300 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -793.084950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.084950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.084950 (E_RNA) where: Base-Base interactions energy: -545.156 where: short stacking energy: -244.982 Base-Backbone interact. energy: -0.316 local terms energy: -247.613084 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -72.736 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -785.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.383923 (E_RNA) where: Base-Base interactions energy: -543.204 where: short stacking energy: -218.035 Base-Backbone interact. energy: 1.083 local terms energy: -243.263209 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -66.791 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -732.404781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.404781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.404781 (E_RNA) where: Base-Base interactions energy: -514.686 where: short stacking energy: -214.595 Base-Backbone interact. energy: 4.505 local terms energy: -222.223765 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -67.546 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -640.305229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.305229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.305229 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -190.075 Base-Backbone interact. energy: 0.159 local terms energy: -204.977376 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -49.928 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -507.468805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.468805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468805 (E_RNA) where: Base-Base interactions energy: -318.256 where: short stacking energy: -154.575 Base-Backbone interact. energy: 0.132 local terms energy: -189.345094 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -240.477409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.477409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.477409 (E_RNA) where: Base-Base interactions energy: -114.407 where: short stacking energy: -70.906 Base-Backbone interact. energy: 1.263 local terms energy: -127.333729 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -12.478 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -912.488702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.488702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.488702 (E_RNA) where: Base-Base interactions energy: -633.427 where: short stacking energy: -277.233 Base-Backbone interact. energy: 0.802 local terms energy: -279.864049 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -86.373 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -905.626007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.626007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.626007 (E_RNA) where: Base-Base interactions energy: -623.665 where: short stacking energy: -269.166 Base-Backbone interact. energy: -0.877 local terms energy: -281.084103 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -80.672 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: 263 Temperature: 1.000000 Total energy: -866.472084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.472084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.472084 (E_RNA) where: Base-Base interactions energy: -590.483 where: short stacking energy: -248.673 Base-Backbone interact. energy: -1.999 local terms energy: -273.989754 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -78.623 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -856.945408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.945408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.945408 (E_RNA) where: Base-Base interactions energy: -590.548 where: short stacking energy: -240.069 Base-Backbone interact. energy: -0.501 local terms energy: -265.896200 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -79.689 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -776.635110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.635110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.635110 (E_RNA) where: Base-Base interactions energy: -535.034 where: short stacking energy: -236.680 Base-Backbone interact. energy: -0.930 local terms energy: -240.671461 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -767.519189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.519189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.519189 (E_RNA) where: Base-Base interactions energy: -539.534 where: short stacking energy: -219.178 Base-Backbone interact. energy: -1.916 local terms energy: -226.069121 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -68.296 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -754.577039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.577039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.577039 (E_RNA) where: Base-Base interactions energy: -512.242 where: short stacking energy: -218.327 Base-Backbone interact. energy: -0.781 local terms energy: -241.554071 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -65.972 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -657.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.635615 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -186.656 Base-Backbone interact. energy: -0.500 local terms energy: -224.654123 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -514.586185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.586185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.586185 (E_RNA) where: Base-Base interactions energy: -302.896 where: short stacking energy: -140.933 Base-Backbone interact. energy: 0.927 local terms energy: -212.617813 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -239.415624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.415624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.415624 (E_RNA) where: Base-Base interactions energy: -80.797 where: short stacking energy: -79.471 Base-Backbone interact. energy: 0.059 local terms energy: -158.677050 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -2.742 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -911.860677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.860677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.860677 (E_RNA) where: Base-Base interactions energy: -632.109 where: short stacking energy: -264.614 Base-Backbone interact. energy: -0.847 local terms energy: -278.904371 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -40.189 tors. eta vs tors. theta energy: -81.914 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -897.934844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.934844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.934844 (E_RNA) where: Base-Base interactions energy: -630.407 where: short stacking energy: -256.688 Base-Backbone interact. energy: -0.677 local terms energy: -266.850303 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -869.909055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.909055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.909055 (E_RNA) where: Base-Base interactions energy: -597.756 where: short stacking energy: -254.543 Base-Backbone interact. energy: -1.192 local terms energy: -270.960754 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -78.583 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -835.730721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.730721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.730721 (E_RNA) where: Base-Base interactions energy: -579.267 where: short stacking energy: -243.086 Base-Backbone interact. energy: -0.574 local terms energy: -255.889530 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -81.170 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -779.300608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.300608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.300608 (E_RNA) where: Base-Base interactions energy: -549.653 where: short stacking energy: -234.477 Base-Backbone interact. energy: 0.408 local terms energy: -230.055402 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -730.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.136025 (E_RNA) where: Base-Base interactions energy: -491.806 where: short stacking energy: -205.892 Base-Backbone interact. energy: -0.204 local terms energy: -238.126673 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -735.065822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.065822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.065822 (E_RNA) where: Base-Base interactions energy: -502.548 where: short stacking energy: -223.635 Base-Backbone interact. energy: -0.850 local terms energy: -231.668261 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -71.020 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -651.127931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.127931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.127931 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -184.430 Base-Backbone interact. energy: -0.647 local terms energy: -221.973244 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -508.583165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.583165 (E_RNA) where: Base-Base interactions energy: -338.306 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.507 local terms energy: -169.770380 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -220.426184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.426184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.426184 (E_RNA) where: Base-Base interactions energy: -65.476 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.316 local terms energy: -154.633948 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: 6.436 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -930.443753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.443753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.443753 (E_RNA) where: Base-Base interactions energy: -647.767 where: short stacking energy: -277.566 Base-Backbone interact. energy: -0.976 local terms energy: -281.699904 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -85.871 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -894.850064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.850064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.850064 (E_RNA) where: Base-Base interactions energy: -624.771 where: short stacking energy: -253.745 Base-Backbone interact. energy: -0.235 local terms energy: -269.843990 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -76.630 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -858.701226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.701226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.701226 (E_RNA) where: Base-Base interactions energy: -582.199 where: short stacking energy: -254.386 Base-Backbone interact. energy: -0.106 local terms energy: -276.396142 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -81.844 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -834.985552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.985552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.985552 (E_RNA) where: Base-Base interactions energy: -577.877 where: short stacking energy: -247.304 Base-Backbone interact. energy: -0.281 local terms energy: -256.827293 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -79.990 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -774.757953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.757953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.757953 (E_RNA) where: Base-Base interactions energy: -519.526 where: short stacking energy: -231.473 Base-Backbone interact. energy: -0.184 local terms energy: -255.048194 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -69.014 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -744.980314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.980314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.980314 (E_RNA) where: Base-Base interactions energy: -525.793 where: short stacking energy: -220.155 Base-Backbone interact. energy: -0.109 local terms energy: -219.078131 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -66.954 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -720.101394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.101394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.101394 (E_RNA) where: Base-Base interactions energy: -493.830 where: short stacking energy: -192.642 Base-Backbone interact. energy: -1.907 local terms energy: -224.365021 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -637.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.154651 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -192.590 Base-Backbone interact. energy: 5.640 local terms energy: -203.298406 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -54.728 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -500.940494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.940494 (E_RNA) where: Base-Base interactions energy: -330.366 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.402 local terms energy: -170.172476 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -25.389 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -216.209875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.209875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.209875 (E_RNA) where: Base-Base interactions energy: -65.543 where: short stacking energy: -48.671 Base-Backbone interact. energy: -1.610 local terms energy: -149.056415 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -20.410 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -935.472806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.472806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.472806 (E_RNA) where: Base-Base interactions energy: -661.787 where: short stacking energy: -281.843 Base-Backbone interact. energy: -0.487 local terms energy: -273.199541 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -87.435 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -909.130428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.130428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.130428 (E_RNA) where: Base-Base interactions energy: -624.953 where: short stacking energy: -263.510 Base-Backbone interact. energy: -0.544 local terms energy: -283.632514 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -84.475 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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -861.522739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.522739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.522739 (E_RNA) where: Base-Base interactions energy: -593.744 where: short stacking energy: -265.355 Base-Backbone interact. energy: -0.260 local terms energy: -267.518865 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -80.019 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: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -853.621484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.621484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.621484 (E_RNA) where: Base-Base interactions energy: -594.864 where: short stacking energy: -255.518 Base-Backbone interact. energy: 0.488 local terms energy: -259.245377 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -744.015102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.015102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.015102 (E_RNA) where: Base-Base interactions energy: -506.192 where: short stacking energy: -213.225 Base-Backbone interact. energy: -0.205 local terms energy: -237.617762 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -69.261 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -770.303292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.303292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.303292 (E_RNA) where: Base-Base interactions energy: -528.847 where: short stacking energy: -228.054 Base-Backbone interact. energy: -0.318 local terms energy: -241.138195 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -733.097704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.097704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.097704 (E_RNA) where: Base-Base interactions energy: -508.521 where: short stacking energy: -213.711 Base-Backbone interact. energy: -0.467 local terms energy: -224.110364 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -64.500 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -632.643010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.643010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.643010 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.572 local terms energy: -200.883578 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -529.591667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.591667 (E_RNA) where: Base-Base interactions energy: -337.227 where: short stacking energy: -155.005 Base-Backbone interact. energy: -1.671 local terms energy: -190.694221 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -35.595 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -237.442724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.442724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.442724 (E_RNA) where: Base-Base interactions energy: -102.190 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.263 local terms energy: -134.989964 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: 7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -925.618635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.618635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.618635 (E_RNA) where: Base-Base interactions energy: -641.150 where: short stacking energy: -271.588 Base-Backbone interact. energy: -0.588 local terms energy: -283.880095 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -88.232 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -899.758883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.758883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.758883 (E_RNA) where: Base-Base interactions energy: -616.513 where: short stacking energy: -254.782 Base-Backbone interact. energy: -0.985 local terms energy: -282.261211 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -85.970 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -854.749565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.749565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.749565 (E_RNA) where: Base-Base interactions energy: -582.829 where: short stacking energy: -248.232 Base-Backbone interact. energy: 0.579 local terms energy: -272.499366 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -81.290 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -828.631359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.631359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.631359 (E_RNA) where: Base-Base interactions energy: -564.859 where: short stacking energy: -251.524 Base-Backbone interact. energy: -0.519 local terms energy: -263.253561 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -81.573 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -768.047097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.047097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.047097 (E_RNA) where: Base-Base interactions energy: -528.640 where: short stacking energy: -236.961 Base-Backbone interact. energy: -0.836 local terms energy: -238.571229 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -74.800 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -756.472580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.472580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.472580 (E_RNA) where: Base-Base interactions energy: -526.584 where: short stacking energy: -224.990 Base-Backbone interact. energy: -0.158 local terms energy: -229.730580 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -663.046929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.046929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.046929 (E_RNA) where: Base-Base interactions energy: -456.120 where: short stacking energy: -197.369 Base-Backbone interact. energy: 3.165 local terms energy: -210.092166 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -55.723 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -626.617868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.617868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.617868 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -185.841 Base-Backbone interact. energy: -0.611 local terms energy: -208.795923 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -54.197 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -534.029800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029800 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.917 local terms energy: -172.936547 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -236.313517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313517 (E_RNA) where: Base-Base interactions energy: -95.966 where: short stacking energy: -45.731 Base-Backbone interact. energy: -1.718 local terms energy: -138.628893 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: 5.263 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: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -927.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.739808 (E_RNA) where: Base-Base interactions energy: -638.259 where: short stacking energy: -259.447 Base-Backbone interact. energy: -1.096 local terms energy: -288.385271 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -83.699 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -909.164779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.164779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.164779 (E_RNA) where: Base-Base interactions energy: -644.721 where: short stacking energy: -250.403 Base-Backbone interact. energy: -1.220 local terms energy: -263.223943 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -80.372 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -840.689378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.689378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.689378 (E_RNA) where: Base-Base interactions energy: -581.759 where: short stacking energy: -233.206 Base-Backbone interact. energy: -0.412 local terms energy: -258.517800 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -79.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -835.523684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.523684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.523684 (E_RNA) where: Base-Base interactions energy: -580.791 where: short stacking energy: -250.506 Base-Backbone interact. energy: -1.048 local terms energy: -253.683871 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -781.962482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.962482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.962482 (E_RNA) where: Base-Base interactions energy: -520.948 where: short stacking energy: -229.847 Base-Backbone interact. energy: -0.111 local terms energy: -260.903694 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -73.707 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -742.384488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.384488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.384488 (E_RNA) where: Base-Base interactions energy: -516.133 where: short stacking energy: -209.631 Base-Backbone interact. energy: -1.414 local terms energy: -224.837090 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -67.028 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -661.300322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.300322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.300322 (E_RNA) where: Base-Base interactions energy: -462.196 where: short stacking energy: -190.174 Base-Backbone interact. energy: -0.472 local terms energy: -198.632223 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -631.924126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.924126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.924126 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.063 local terms energy: -213.812429 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -48.041 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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -530.729687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.729687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729687 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.528 local terms energy: -160.342297 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -30.444 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -222.792400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.792400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.792400 (E_RNA) where: Base-Base interactions energy: -78.383 where: short stacking energy: -72.899 Base-Backbone interact. energy: -1.210 local terms energy: -143.199414 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: 0.612 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -937.006145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.006145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.006145 (E_RNA) where: Base-Base interactions energy: -648.083 where: short stacking energy: -269.299 Base-Backbone interact. energy: -0.759 local terms energy: -288.164279 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -79.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -915.507232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.507232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.507232 (E_RNA) where: Base-Base interactions energy: -643.929 where: short stacking energy: -263.257 Base-Backbone interact. energy: 0.210 local terms energy: -271.788495 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -83.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -838.883805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.883805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.883805 (E_RNA) where: Base-Base interactions energy: -576.063 where: short stacking energy: -245.415 Base-Backbone interact. energy: -0.125 local terms energy: -262.696386 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -79.005 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -834.583476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.583476 (E_RNA) where: Base-Base interactions energy: -567.666 where: short stacking energy: -252.869 Base-Backbone interact. energy: -1.604 local terms energy: -265.313631 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -78.514 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -768.521517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.521517 (E_RNA) where: Base-Base interactions energy: -515.952 where: short stacking energy: -219.276 Base-Backbone interact. energy: -3.045 local terms energy: -249.524635 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -746.277146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.277146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.277146 (E_RNA) where: Base-Base interactions energy: -510.257 where: short stacking energy: -209.021 Base-Backbone interact. energy: -0.160 local terms energy: -235.860170 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -65.462 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -662.180758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.180758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.180758 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -175.024 Base-Backbone interact. energy: 0.829 local terms energy: -222.821084 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -46.987 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -643.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.517711 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -179.085 Base-Backbone interact. energy: -0.344 local terms energy: -205.974114 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -50.044 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -533.089113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089113 (E_RNA) where: Base-Base interactions energy: -346.855 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.682 local terms energy: -185.552666 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -35.199 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -210.590691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.590691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.590691 (E_RNA) where: Base-Base interactions energy: -83.312 where: short stacking energy: -75.103 Base-Backbone interact. energy: 0.278 local terms energy: -127.557020 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: 10.263 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -914.752265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.752265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.752265 (E_RNA) where: Base-Base interactions energy: -627.937 where: short stacking energy: -258.935 Base-Backbone interact. energy: -0.345 local terms energy: -286.469940 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -79.488 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: 270 Temperature: 0.950000 Total energy: -909.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.013323 (E_RNA) where: Base-Base interactions energy: -636.966 where: short stacking energy: -269.826 Base-Backbone interact. energy: -0.437 local terms energy: -271.610564 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -81.819 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -867.570290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.570290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.570290 (E_RNA) where: Base-Base interactions energy: -592.709 where: short stacking energy: -256.911 Base-Backbone interact. energy: -0.140 local terms energy: -274.721570 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -80.647 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: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -819.126229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.126229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.126229 (E_RNA) where: Base-Base interactions energy: -577.155 where: short stacking energy: -244.070 Base-Backbone interact. energy: -0.737 local terms energy: -241.233607 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -72.089 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -791.810150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.810150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.810150 (E_RNA) where: Base-Base interactions energy: -528.349 where: short stacking energy: -230.829 Base-Backbone interact. energy: -0.820 local terms energy: -262.640971 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -75.295 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -756.924465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.924465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.924465 (E_RNA) where: Base-Base interactions energy: -521.931 where: short stacking energy: -214.103 Base-Backbone interact. energy: 1.378 local terms energy: -236.372306 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -67.377 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -690.432874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.432874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.432874 (E_RNA) where: Base-Base interactions energy: -462.210 where: short stacking energy: -205.683 Base-Backbone interact. energy: -0.134 local terms energy: -228.088633 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -68.220 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -701.159423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.159423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.159423 (E_RNA) where: Base-Base interactions energy: -486.319 where: short stacking energy: -204.568 Base-Backbone interact. energy: -0.439 local terms energy: -214.401562 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -525.264158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.264158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264158 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -153.391 Base-Backbone interact. energy: 1.723 local terms energy: -192.795430 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -37.001 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -231.077785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.077785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.077785 (E_RNA) where: Base-Base interactions energy: -74.266 where: short stacking energy: -62.653 Base-Backbone interact. energy: -1.485 local terms energy: -155.327482 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -1.593 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -924.086422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.086422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.086422 (E_RNA) where: Base-Base interactions energy: -656.138 where: short stacking energy: -257.847 Base-Backbone interact. energy: -0.744 local terms energy: -267.204238 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -78.715 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -910.802806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.802806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.802806 (E_RNA) where: Base-Base interactions energy: -638.789 where: short stacking energy: -270.147 Base-Backbone interact. energy: 3.058 local terms energy: -275.071443 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -83.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -852.900804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.900804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.900804 (E_RNA) where: Base-Base interactions energy: -588.514 where: short stacking energy: -258.990 Base-Backbone interact. energy: 0.460 local terms energy: -264.846221 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -827.898815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.898815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.898815 (E_RNA) where: Base-Base interactions energy: -562.893 where: short stacking energy: -246.732 Base-Backbone interact. energy: 0.909 local terms energy: -265.914913 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -810.267972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.267972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.267972 (E_RNA) where: Base-Base interactions energy: -557.169 where: short stacking energy: -253.569 Base-Backbone interact. energy: -0.433 local terms energy: -252.665937 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -76.813 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: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -744.581254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.581254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.581254 (E_RNA) where: Base-Base interactions energy: -498.601 where: short stacking energy: -207.698 Base-Backbone interact. energy: -0.399 local terms energy: -245.581960 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -63.827 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -696.617808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.617808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.617808 (E_RNA) where: Base-Base interactions energy: -474.953 where: short stacking energy: -212.415 Base-Backbone interact. energy: 0.879 local terms energy: -222.543855 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -68.216 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: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -674.733012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.733012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.733012 (E_RNA) where: Base-Base interactions energy: -470.936 where: short stacking energy: -213.638 Base-Backbone interact. energy: -0.523 local terms energy: -203.273979 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -555.017522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017522 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.531 local terms energy: -183.112795 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -212.649559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.649559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.649559 (E_RNA) where: Base-Base interactions energy: -90.088 where: short stacking energy: -85.738 Base-Backbone interact. energy: -0.562 local terms energy: -121.999826 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -9.064 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -917.560144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.560144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.560144 (E_RNA) where: Base-Base interactions energy: -632.666 where: short stacking energy: -264.783 Base-Backbone interact. energy: -0.339 local terms energy: -284.554484 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -85.369 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -913.383605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.383605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.383605 (E_RNA) where: Base-Base interactions energy: -635.470 where: short stacking energy: -257.509 Base-Backbone interact. energy: -1.635 local terms energy: -276.278624 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -85.734 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: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -837.529406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.529406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.529406 (E_RNA) where: Base-Base interactions energy: -571.826 where: short stacking energy: -242.524 Base-Backbone interact. energy: -1.019 local terms energy: -264.683543 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -832.572520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.572520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.572520 (E_RNA) where: Base-Base interactions energy: -579.541 where: short stacking energy: -247.663 Base-Backbone interact. energy: -0.441 local terms energy: -252.590502 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -77.760 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -787.431262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.431262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.431262 (E_RNA) where: Base-Base interactions energy: -527.257 where: short stacking energy: -220.207 Base-Backbone interact. energy: 0.010 local terms energy: -260.183820 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -69.939 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -798.200486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.200486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.200486 (E_RNA) where: Base-Base interactions energy: -566.167 where: short stacking energy: -247.629 Base-Backbone interact. energy: -1.208 local terms energy: -230.825222 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -71.062 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -709.484132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.484132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.484132 (E_RNA) where: Base-Base interactions energy: -500.579 where: short stacking energy: -218.302 Base-Backbone interact. energy: 0.728 local terms energy: -209.632992 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -68.670 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -680.944840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.944840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.944840 (E_RNA) where: Base-Base interactions energy: -479.702 where: short stacking energy: -209.808 Base-Backbone interact. energy: 0.700 local terms energy: -201.942878 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -69.138 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: 272 Temperature: 1.300000 Total energy: -546.822931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.822931 (E_RNA) where: Base-Base interactions energy: -355.928 where: short stacking energy: -148.294 Base-Backbone interact. energy: 0.765 local terms energy: -191.659772 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -35.260 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -219.782913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.782913 (E_RNA) where: Base-Base interactions energy: -77.429 where: short stacking energy: -58.259 Base-Backbone interact. energy: 2.207 local terms energy: -144.560817 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -904.454495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.454495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.454495 (E_RNA) where: Base-Base interactions energy: -633.449 where: short stacking energy: -267.872 Base-Backbone interact. energy: -0.287 local terms energy: -270.719045 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -911.002109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.002109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.002109 (E_RNA) where: Base-Base interactions energy: -625.849 where: short stacking energy: -260.967 Base-Backbone interact. energy: 0.418 local terms energy: -285.571222 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -87.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -849.170231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.170231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.170231 (E_RNA) where: Base-Base interactions energy: -578.156 where: short stacking energy: -250.951 Base-Backbone interact. energy: 0.360 local terms energy: -271.373769 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -76.429 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -848.982193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.982193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.982193 (E_RNA) where: Base-Base interactions energy: -581.700 where: short stacking energy: -245.959 Base-Backbone interact. energy: -0.487 local terms energy: -266.794876 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -79.899 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -768.139602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.139602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.139602 (E_RNA) where: Base-Base interactions energy: -520.717 where: short stacking energy: -210.978 Base-Backbone interact. energy: -0.482 local terms energy: -246.940234 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -71.951 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -744.745371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.745371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.745371 (E_RNA) where: Base-Base interactions energy: -508.358 where: short stacking energy: -227.342 Base-Backbone interact. energy: -2.486 local terms energy: -233.900954 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -67.213 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -771.115531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.115531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.115531 (E_RNA) where: Base-Base interactions energy: -541.214 where: short stacking energy: -216.468 Base-Backbone interact. energy: 0.773 local terms energy: -230.674404 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -67.371 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -670.194570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.194570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.194570 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -183.034 Base-Backbone interact. energy: -0.393 local terms energy: -226.973164 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -59.375 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -631.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.652636 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -177.133 Base-Backbone interact. energy: 0.233 local terms energy: -208.451579 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -215.499490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.499490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.499490 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -46.646 Base-Backbone interact. energy: 2.073 local terms energy: -143.238147 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: 7.804 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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -916.757389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.757389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.757389 (E_RNA) where: Base-Base interactions energy: -630.685 where: short stacking energy: -271.012 Base-Backbone interact. energy: -0.431 local terms energy: -285.641230 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -85.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -899.262045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.262045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.262045 (E_RNA) where: Base-Base interactions energy: -621.142 where: short stacking energy: -264.416 Base-Backbone interact. energy: -0.728 local terms energy: -277.392708 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -85.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -868.417574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.417574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.417574 (E_RNA) where: Base-Base interactions energy: -595.216 where: short stacking energy: -246.908 Base-Backbone interact. energy: 1.488 local terms energy: -274.689274 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -80.059 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: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -843.216518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.216518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.216518 (E_RNA) where: Base-Base interactions energy: -581.284 where: short stacking energy: -256.535 Base-Backbone interact. energy: -0.805 local terms energy: -261.126924 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -77.006 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -763.269965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.269965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.269965 (E_RNA) where: Base-Base interactions energy: -516.431 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.065 local terms energy: -246.774613 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -66.140 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -747.757579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.757579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.757579 (E_RNA) where: Base-Base interactions energy: -505.101 where: short stacking energy: -217.986 Base-Backbone interact. energy: -2.200 local terms energy: -240.456150 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -68.088 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: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -743.221699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.221699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.221699 (E_RNA) where: Base-Base interactions energy: -490.395 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.378 local terms energy: -252.449070 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -67.022 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -666.226664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.226664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.226664 (E_RNA) where: Base-Base interactions energy: -450.739 where: short stacking energy: -190.108 Base-Backbone interact. energy: -0.364 local terms energy: -215.123925 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -54.601 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -639.709677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.709677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.709677 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -172.947 Base-Backbone interact. energy: -1.881 local terms energy: -218.378647 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -28.819 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -203.985453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.985453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.985453 (E_RNA) where: Base-Base interactions energy: -67.522 where: short stacking energy: -68.401 Base-Backbone interact. energy: 0.005 local terms energy: -136.468479 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: 4.181 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -913.184252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.184252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.184252 (E_RNA) where: Base-Base interactions energy: -629.995 where: short stacking energy: -274.149 Base-Backbone interact. energy: -0.833 local terms energy: -282.356077 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -84.564 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: 275 Temperature: 0.950000 Total energy: -863.762856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.762856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.762856 (E_RNA) where: Base-Base interactions energy: -607.054 where: short stacking energy: -248.206 Base-Backbone interact. energy: -0.103 local terms energy: -256.605989 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -82.107 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -863.768306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.768306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.768306 (E_RNA) where: Base-Base interactions energy: -606.684 where: short stacking energy: -254.116 Base-Backbone interact. energy: -0.384 local terms energy: -256.699685 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -80.733 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -842.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.460292 (E_RNA) where: Base-Base interactions energy: -585.435 where: short stacking energy: -247.877 Base-Backbone interact. energy: -0.143 local terms energy: -256.882827 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -80.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -755.157295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.157295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.157295 (E_RNA) where: Base-Base interactions energy: -509.116 where: short stacking energy: -215.968 Base-Backbone interact. energy: -0.742 local terms energy: -245.299427 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -68.357 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -745.783917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.783917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.783917 (E_RNA) where: Base-Base interactions energy: -503.830 where: short stacking energy: -214.844 Base-Backbone interact. energy: -0.521 local terms energy: -241.433331 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -66.269 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: 275 Temperature: 1.200000 Total energy: -747.528891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.528891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.528891 (E_RNA) where: Base-Base interactions energy: -504.822 where: short stacking energy: -213.238 Base-Backbone interact. energy: -1.803 local terms energy: -240.903627 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -68.046 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -661.885802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.885802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.885802 (E_RNA) where: Base-Base interactions energy: -448.481 where: short stacking energy: -197.267 Base-Backbone interact. energy: -0.015 local terms energy: -213.389160 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -646.267075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.267075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.267075 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -202.928 Base-Backbone interact. energy: 2.008 local terms energy: -205.771683 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -55.793 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -211.256863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.256863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.256863 (E_RNA) where: Base-Base interactions energy: -77.141 where: short stacking energy: -72.633 Base-Backbone interact. energy: -0.249 local terms energy: -133.866366 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: 0.574 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -916.063407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.063407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.063407 (E_RNA) where: Base-Base interactions energy: -636.452 where: short stacking energy: -265.975 Base-Backbone interact. energy: -0.244 local terms energy: -279.367862 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -81.391 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: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -852.498306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.498306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.498306 (E_RNA) where: Base-Base interactions energy: -581.649 where: short stacking energy: -237.854 Base-Backbone interact. energy: 0.158 local terms energy: -271.007162 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -79.946 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -884.057667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.057667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.057667 (E_RNA) where: Base-Base interactions energy: -603.344 where: short stacking energy: -259.503 Base-Backbone interact. energy: -1.800 local terms energy: -278.913611 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -82.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -859.109701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.109701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.109701 (E_RNA) where: Base-Base interactions energy: -577.323 where: short stacking energy: -254.079 Base-Backbone interact. energy: -0.743 local terms energy: -281.043362 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -58.795 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -73.800 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -796.979139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.979139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.979139 (E_RNA) where: Base-Base interactions energy: -523.764 where: short stacking energy: -232.953 Base-Backbone interact. energy: -0.673 local terms energy: -272.541709 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -73.702 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -750.184305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.184305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.184305 (E_RNA) where: Base-Base interactions energy: -510.798 where: short stacking energy: -208.623 Base-Backbone interact. energy: -1.099 local terms energy: -238.287719 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -717.313441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.313441 (E_RNA) where: Base-Base interactions energy: -495.435 where: short stacking energy: -215.849 Base-Backbone interact. energy: -0.431 local terms energy: -221.448017 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -68.148 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -676.580726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.580726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.580726 (E_RNA) where: Base-Base interactions energy: -452.561 where: short stacking energy: -181.702 Base-Backbone interact. energy: -0.743 local terms energy: -223.277260 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -51.618 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -606.344880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.344880 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -181.460 Base-Backbone interact. energy: -1.186 local terms energy: -191.732271 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -225.004957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.004957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.004957 (E_RNA) where: Base-Base interactions energy: -78.062 where: short stacking energy: -66.948 Base-Backbone interact. energy: 3.534 local terms energy: -150.476965 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: 2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -919.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.661333 (E_RNA) where: Base-Base interactions energy: -632.660 where: short stacking energy: -258.351 Base-Backbone interact. energy: -0.893 local terms energy: -286.108508 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -82.507 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -893.039244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.039244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.039244 (E_RNA) where: Base-Base interactions energy: -612.409 where: short stacking energy: -274.729 Base-Backbone interact. energy: 0.616 local terms energy: -281.246569 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -88.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -845.090713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.090713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.090713 (E_RNA) where: Base-Base interactions energy: -582.250 where: short stacking energy: -248.891 Base-Backbone interact. energy: -0.402 local terms energy: -262.438131 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -80.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -866.398545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.398545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.398545 (E_RNA) where: Base-Base interactions energy: -612.310 where: short stacking energy: -263.855 Base-Backbone interact. energy: -0.404 local terms energy: -253.685064 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -78.701 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -788.004205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.004205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.004205 (E_RNA) where: Base-Base interactions energy: -541.734 where: short stacking energy: -223.240 Base-Backbone interact. energy: -0.592 local terms energy: -245.677960 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -76.973 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -751.752124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.752124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.752124 (E_RNA) where: Base-Base interactions energy: -504.301 where: short stacking energy: -228.323 Base-Backbone interact. energy: -0.607 local terms energy: -246.843826 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -69.109 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -714.623667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.623667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.623667 (E_RNA) where: Base-Base interactions energy: -479.778 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.359 local terms energy: -234.486131 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -61.297 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -654.709161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.709161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.709161 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -188.431 Base-Backbone interact. energy: -0.503 local terms energy: -216.742491 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -641.587355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.587355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.587355 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.154 local terms energy: -211.905830 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -49.153 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: 277 Temperature: 1.350000 Total energy: -216.817113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.817113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.817113 (E_RNA) where: Base-Base interactions energy: -74.496 where: short stacking energy: -64.101 Base-Backbone interact. energy: -1.306 local terms energy: -141.014455 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: 9.548 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -921.761782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.761782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.761782 (E_RNA) where: Base-Base interactions energy: -655.542 where: short stacking energy: -265.338 Base-Backbone interact. energy: -0.897 local terms energy: -265.322513 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -75.264 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: 278 Temperature: 0.950000 Total energy: -886.811933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.811933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.811933 (E_RNA) where: Base-Base interactions energy: -609.230 where: short stacking energy: -270.684 Base-Backbone interact. energy: -0.396 local terms energy: -277.186694 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -81.981 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: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -844.151213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.151213 (E_RNA) where: Base-Base interactions energy: -590.620 where: short stacking energy: -247.553 Base-Backbone interact. energy: -0.647 local terms energy: -252.883825 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -78.750 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -813.805969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.805969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.805969 (E_RNA) where: Base-Base interactions energy: -559.683 where: short stacking energy: -235.530 Base-Backbone interact. energy: -0.346 local terms energy: -253.777361 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -75.855 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -772.273759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.273759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.273759 (E_RNA) where: Base-Base interactions energy: -531.117 where: short stacking energy: -240.539 Base-Backbone interact. energy: -1.508 local terms energy: -239.648163 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -753.888852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.888852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.888852 (E_RNA) where: Base-Base interactions energy: -511.763 where: short stacking energy: -219.516 Base-Backbone interact. energy: -0.152 local terms energy: -241.973758 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -717.604848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.604848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.604848 (E_RNA) where: Base-Base interactions energy: -483.225 where: short stacking energy: -198.768 Base-Backbone interact. energy: -0.858 local terms energy: -233.521823 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -66.535 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -655.284871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.284871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.284871 (E_RNA) where: Base-Base interactions energy: -451.736 where: short stacking energy: -191.435 Base-Backbone interact. energy: -0.994 local terms energy: -202.554688 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -51.366 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -629.289204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.289204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.289204 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -174.619 Base-Backbone interact. energy: 4.483 local terms energy: -220.055714 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -51.255 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: 278 Temperature: 1.350000 Total energy: -202.051972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.051972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.051972 (E_RNA) where: Base-Base interactions energy: -70.198 where: short stacking energy: -45.011 Base-Backbone interact. energy: 1.036 local terms energy: -132.890441 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: 3.310 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -891.287267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.287267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.287267 (E_RNA) where: Base-Base interactions energy: -633.867 where: short stacking energy: -257.038 Base-Backbone interact. energy: 0.412 local terms energy: -257.832487 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -71.617 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -882.588531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.588531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.588531 (E_RNA) where: Base-Base interactions energy: -610.888 where: short stacking energy: -257.004 Base-Backbone interact. energy: 0.603 local terms energy: -272.303329 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -85.319 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: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -877.378705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.378705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.378705 (E_RNA) where: Base-Base interactions energy: -597.580 where: short stacking energy: -267.386 Base-Backbone interact. energy: -1.316 local terms energy: -278.482850 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -84.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -824.910539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.910539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.910539 (E_RNA) where: Base-Base interactions energy: -570.443 where: short stacking energy: -241.034 Base-Backbone interact. energy: -0.892 local terms energy: -253.575498 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -74.786 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: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -777.511094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.511094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.511094 (E_RNA) where: Base-Base interactions energy: -535.777 where: short stacking energy: -217.721 Base-Backbone interact. energy: -0.407 local terms energy: -241.327496 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -72.066 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -749.758546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.758546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.758546 (E_RNA) where: Base-Base interactions energy: -501.236 where: short stacking energy: -200.671 Base-Backbone interact. energy: 1.119 local terms energy: -249.640910 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -63.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -706.222124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.222124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.222124 (E_RNA) where: Base-Base interactions energy: -484.576 where: short stacking energy: -204.293 Base-Backbone interact. energy: 0.187 local terms energy: -221.832776 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -656.953002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.953002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.953002 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -200.278 Base-Backbone interact. energy: -0.280 local terms energy: -214.329594 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -49.944 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -656.939714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.939714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.939714 (E_RNA) where: Base-Base interactions energy: -452.279 where: short stacking energy: -188.995 Base-Backbone interact. energy: 0.654 local terms energy: -205.314899 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.107 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -208.639303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.639303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.639303 (E_RNA) where: Base-Base interactions energy: -91.057 where: short stacking energy: -62.100 Base-Backbone interact. energy: 0.917 local terms energy: -118.499313 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: 4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -922.988500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.988500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.988500 (E_RNA) where: Base-Base interactions energy: -651.548 where: short stacking energy: -270.582 Base-Backbone interact. energy: -1.439 local terms energy: -270.002063 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -83.603 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -869.663449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.663449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.663449 (E_RNA) where: Base-Base interactions energy: -596.878 where: short stacking energy: -263.606 Base-Backbone interact. energy: -0.245 local terms energy: -272.540154 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -83.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -836.849029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.849029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.849029 (E_RNA) where: Base-Base interactions energy: -594.664 where: short stacking energy: -251.822 Base-Backbone interact. energy: -0.678 local terms energy: -241.506801 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -67.862 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -836.648776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.648776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.648776 (E_RNA) where: Base-Base interactions energy: -581.508 where: short stacking energy: -227.062 Base-Backbone interact. energy: -0.670 local terms energy: -254.471175 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -75.335 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -770.600077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.600077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.600077 (E_RNA) where: Base-Base interactions energy: -530.573 where: short stacking energy: -226.009 Base-Backbone interact. energy: -0.152 local terms energy: -239.874834 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -749.813617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.813617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.813617 (E_RNA) where: Base-Base interactions energy: -510.730 where: short stacking energy: -226.442 Base-Backbone interact. energy: -0.271 local terms energy: -238.812564 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -67.225 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -669.799222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.799222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.799222 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -199.082 Base-Backbone interact. energy: 2.353 local terms energy: -226.942679 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -54.924 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -644.406084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.406084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.406084 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -191.873 Base-Backbone interact. energy: -0.305 local terms energy: -216.887863 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -57.232 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: 280 Temperature: 1.300000 Total energy: -612.180861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180861 (E_RNA) where: Base-Base interactions energy: -389.132 where: short stacking energy: -177.828 Base-Backbone interact. energy: -0.673 local terms energy: -222.376651 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -55.161 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -223.513555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.513555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.513555 (E_RNA) where: Base-Base interactions energy: -103.235 where: short stacking energy: -78.542 Base-Backbone interact. energy: 1.115 local terms energy: -121.394043 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: 7.187 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -928.112354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.112354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.112354 (E_RNA) where: Base-Base interactions energy: -649.168 where: short stacking energy: -275.508 Base-Backbone interact. energy: -0.735 local terms energy: -278.209338 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -86.522 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -880.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.473030 (E_RNA) where: Base-Base interactions energy: -608.015 where: short stacking energy: -273.597 Base-Backbone interact. energy: -1.600 local terms energy: -270.858268 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -86.187 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -841.474712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.474712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.474712 (E_RNA) where: Base-Base interactions energy: -576.970 where: short stacking energy: -245.230 Base-Backbone interact. energy: -0.779 local terms energy: -263.726180 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -79.147 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: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -837.470140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.470140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.470140 (E_RNA) where: Base-Base interactions energy: -572.334 where: short stacking energy: -239.584 Base-Backbone interact. energy: -0.045 local terms energy: -265.091154 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -84.185 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -796.989269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.989269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.989269 (E_RNA) where: Base-Base interactions energy: -558.837 where: short stacking energy: -230.550 Base-Backbone interact. energy: 0.075 local terms energy: -238.227315 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -74.544 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: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -745.145740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.145740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.145740 (E_RNA) where: Base-Base interactions energy: -511.351 where: short stacking energy: -211.255 Base-Backbone interact. energy: -0.099 local terms energy: -233.695598 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -63.232 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -655.719149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.719149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.719149 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -185.608 Base-Backbone interact. energy: 0.570 local terms energy: -215.631010 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -54.693 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -623.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.822039 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.010 local terms energy: -213.118062 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -61.513 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -675.079605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.079605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.079605 (E_RNA) where: Base-Base interactions energy: -462.827 where: short stacking energy: -187.879 Base-Backbone interact. energy: -0.603 local terms energy: -211.649171 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -57.147 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -224.640861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.640861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.640861 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -58.692 Base-Backbone interact. energy: 0.807 local terms energy: -144.157477 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -17.616 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -924.093048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.093048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.093048 (E_RNA) where: Base-Base interactions energy: -642.663 where: short stacking energy: -278.137 Base-Backbone interact. energy: 0.033 local terms energy: -281.462950 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -86.346 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: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -869.816797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.816797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.816797 (E_RNA) where: Base-Base interactions energy: -591.581 where: short stacking energy: -263.528 Base-Backbone interact. energy: -0.491 local terms energy: -277.744639 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -78.173 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -831.131410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.131410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.131410 (E_RNA) where: Base-Base interactions energy: -565.680 where: short stacking energy: -233.073 Base-Backbone interact. energy: 0.842 local terms energy: -266.293432 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -828.896676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.896676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.896676 (E_RNA) where: Base-Base interactions energy: -572.647 where: short stacking energy: -234.534 Base-Backbone interact. energy: -0.399 local terms energy: -255.850297 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -74.246 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -805.703190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.703190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.703190 (E_RNA) where: Base-Base interactions energy: -584.479 where: short stacking energy: -241.025 Base-Backbone interact. energy: -0.707 local terms energy: -220.517872 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -66.983 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -754.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.243149 (E_RNA) where: Base-Base interactions energy: -505.034 where: short stacking energy: -226.227 Base-Backbone interact. energy: -0.046 local terms energy: -249.163057 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -73.211 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -724.712596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.712596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.712596 (E_RNA) where: Base-Base interactions energy: -493.803 where: short stacking energy: -226.082 Base-Backbone interact. energy: -0.527 local terms energy: -230.383414 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -66.918 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -637.069738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.069738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.069738 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -181.484 Base-Backbone interact. energy: -1.693 local terms energy: -201.460910 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.665 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -586.565384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565384 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -158.916 Base-Backbone interact. energy: -1.198 local terms energy: -192.255151 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -50.323 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -224.270155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270155 (E_RNA) where: Base-Base interactions energy: -74.253 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.624 local terms energy: -149.392730 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -8.080 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -916.202831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.202831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.202831 (E_RNA) where: Base-Base interactions energy: -643.652 where: short stacking energy: -266.895 Base-Backbone interact. energy: 0.707 local terms energy: -273.258011 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -80.689 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -885.650534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.650534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.650534 (E_RNA) where: Base-Base interactions energy: -602.425 where: short stacking energy: -258.859 Base-Backbone interact. energy: -0.230 local terms energy: -282.996131 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -61.647 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -85.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -839.060107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.060107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.060107 (E_RNA) where: Base-Base interactions energy: -573.674 where: short stacking energy: -248.268 Base-Backbone interact. energy: -0.337 local terms energy: -265.048829 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -76.535 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -832.580826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.580826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.580826 (E_RNA) where: Base-Base interactions energy: -574.969 where: short stacking energy: -251.752 Base-Backbone interact. energy: -0.055 local terms energy: -257.556488 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -79.203 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -793.241349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.241349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.241349 (E_RNA) where: Base-Base interactions energy: -538.257 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.708 local terms energy: -254.276967 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -68.589 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -721.739687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.739687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.739687 (E_RNA) where: Base-Base interactions energy: -481.014 where: short stacking energy: -193.208 Base-Backbone interact. energy: -0.706 local terms energy: -240.019558 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -68.847 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -740.688744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.688744 (E_RNA) where: Base-Base interactions energy: -511.289 where: short stacking energy: -237.948 Base-Backbone interact. energy: -0.754 local terms energy: -228.645594 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -71.397 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -607.826786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826786 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -178.498 Base-Backbone interact. energy: -0.637 local terms energy: -195.787240 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -582.944846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.944846 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.288 local terms energy: -192.480421 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -42.143 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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -209.503027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.503027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.503027 (E_RNA) where: Base-Base interactions energy: -69.628 where: short stacking energy: -58.066 Base-Backbone interact. energy: -0.963 local terms energy: -138.912793 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: 5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -907.276193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.276193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.276193 (E_RNA) where: Base-Base interactions energy: -616.917 where: short stacking energy: -274.786 Base-Backbone interact. energy: -1.277 local terms energy: -289.082240 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -87.490 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -906.449981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.449981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.449981 (E_RNA) where: Base-Base interactions energy: -624.795 where: short stacking energy: -268.726 Base-Backbone interact. energy: -1.146 local terms energy: -280.508834 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -86.436 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -860.634303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.634303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.634303 (E_RNA) where: Base-Base interactions energy: -589.599 where: short stacking energy: -256.096 Base-Backbone interact. energy: -0.501 local terms energy: -270.534587 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -82.118 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -836.101733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.101733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.101733 (E_RNA) where: Base-Base interactions energy: -573.443 where: short stacking energy: -258.973 Base-Backbone interact. energy: -0.198 local terms energy: -262.460042 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -81.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -800.286074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.286074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.286074 (E_RNA) where: Base-Base interactions energy: -557.732 where: short stacking energy: -244.128 Base-Backbone interact. energy: 1.775 local terms energy: -244.328800 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -72.560 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -750.330469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.330469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.330469 (E_RNA) where: Base-Base interactions energy: -513.942 where: short stacking energy: -213.517 Base-Backbone interact. energy: -0.603 local terms energy: -235.786058 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -66.522 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -722.209569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.209569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.209569 (E_RNA) where: Base-Base interactions energy: -482.406 where: short stacking energy: -210.827 Base-Backbone interact. energy: -0.311 local terms energy: -239.493010 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -67.908 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: 284 Temperature: 1.250000 Total energy: -611.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496293 (E_RNA) where: Base-Base interactions energy: -394.200 where: short stacking energy: -165.196 Base-Backbone interact. energy: -1.265 local terms energy: -216.031644 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -49.334 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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -549.479558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479558 (E_RNA) where: Base-Base interactions energy: -348.041 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.395 local terms energy: -201.042973 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -222.984854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.984854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.984854 (E_RNA) where: Base-Base interactions energy: -80.663 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.792 local terms energy: -141.530474 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -5.769 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: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -903.682396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.682396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.682396 (E_RNA) where: Base-Base interactions energy: -617.408 where: short stacking energy: -276.420 Base-Backbone interact. energy: -0.015 local terms energy: -286.258927 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -86.816 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -891.456619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.456619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.456619 (E_RNA) where: Base-Base interactions energy: -619.638 where: short stacking energy: -252.154 Base-Backbone interact. energy: -0.484 local terms energy: -271.334292 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -79.745 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -839.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.330595 (E_RNA) where: Base-Base interactions energy: -574.921 where: short stacking energy: -235.967 Base-Backbone interact. energy: -1.234 local terms energy: -263.175759 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -73.770 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -852.583475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.583475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.583475 (E_RNA) where: Base-Base interactions energy: -590.259 where: short stacking energy: -248.799 Base-Backbone interact. energy: 0.615 local terms energy: -262.939205 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -80.144 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -806.696361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.696361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.696361 (E_RNA) where: Base-Base interactions energy: -552.813 where: short stacking energy: -219.547 Base-Backbone interact. energy: -0.363 local terms energy: -253.520138 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -78.195 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -756.375013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.375013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.375013 (E_RNA) where: Base-Base interactions energy: -504.774 where: short stacking energy: -226.831 Base-Backbone interact. energy: -0.269 local terms energy: -251.331922 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -72.925 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -719.794340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.794340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.794340 (E_RNA) where: Base-Base interactions energy: -486.379 where: short stacking energy: -200.872 Base-Backbone interact. energy: -0.675 local terms energy: -232.740819 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -606.500805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.500805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500805 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.439 local terms energy: -183.957016 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -567.672075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672075 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -149.690 Base-Backbone interact. energy: 0.685 local terms energy: -188.703239 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -23.348 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -220.867183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.867183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.867183 (E_RNA) where: Base-Base interactions energy: -73.888 where: short stacking energy: -56.466 Base-Backbone interact. energy: -1.540 local terms energy: -145.438750 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -25.130 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -918.276040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.276040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.276040 (E_RNA) where: Base-Base interactions energy: -641.503 where: short stacking energy: -262.682 Base-Backbone interact. energy: -1.053 local terms energy: -275.719636 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -899.110412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.110412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.110412 (E_RNA) where: Base-Base interactions energy: -614.065 where: short stacking energy: -277.577 Base-Backbone interact. energy: -0.070 local terms energy: -284.975691 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -86.346 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -866.861500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.861500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.861500 (E_RNA) where: Base-Base interactions energy: -595.588 where: short stacking energy: -255.364 Base-Backbone interact. energy: -0.986 local terms energy: -270.287671 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -84.202 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -841.169282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.169282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.169282 (E_RNA) where: Base-Base interactions energy: -584.669 where: short stacking energy: -255.757 Base-Backbone interact. energy: -0.442 local terms energy: -256.057966 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -75.725 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -813.881213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.881213 (E_RNA) where: Base-Base interactions energy: -576.137 where: short stacking energy: -240.362 Base-Backbone interact. energy: -0.245 local terms energy: -237.498278 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -764.761481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.761481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.761481 (E_RNA) where: Base-Base interactions energy: -531.146 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.312 local terms energy: -233.303858 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -68.853 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -737.391620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.391620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.391620 (E_RNA) where: Base-Base interactions energy: -509.192 where: short stacking energy: -216.668 Base-Backbone interact. energy: -0.194 local terms energy: -228.005650 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -68.341 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: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -643.910517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.910517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.910517 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -193.419 Base-Backbone interact. energy: 2.488 local terms energy: -207.131518 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -564.709365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709365 (E_RNA) where: Base-Base interactions energy: -360.473 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.556 local terms energy: -203.679863 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -256.556363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.556363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.556363 (E_RNA) where: Base-Base interactions energy: -114.327 where: short stacking energy: -81.852 Base-Backbone interact. energy: -1.769 local terms energy: -140.461212 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -2.577 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -920.879643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.879643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.879643 (E_RNA) where: Base-Base interactions energy: -642.715 where: short stacking energy: -266.516 Base-Backbone interact. energy: -0.808 local terms energy: -277.356572 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -78.216 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -892.391401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.391401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.391401 (E_RNA) where: Base-Base interactions energy: -611.066 where: short stacking energy: -271.201 Base-Backbone interact. energy: 0.500 local terms energy: -281.824783 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -850.511806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.511806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.511806 (E_RNA) where: Base-Base interactions energy: -589.932 where: short stacking energy: -253.444 Base-Backbone interact. energy: -0.853 local terms energy: -259.726738 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -838.117496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.117496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.117496 (E_RNA) where: Base-Base interactions energy: -572.237 where: short stacking energy: -244.933 Base-Backbone interact. energy: -1.027 local terms energy: -264.853571 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -75.464 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -820.167717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.167717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.167717 (E_RNA) where: Base-Base interactions energy: -571.300 where: short stacking energy: -254.411 Base-Backbone interact. energy: -0.011 local terms energy: -248.856535 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -79.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -758.634043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.634043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.634043 (E_RNA) where: Base-Base interactions energy: -518.862 where: short stacking energy: -220.520 Base-Backbone interact. energy: -0.448 local terms energy: -239.324198 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -723.267352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.267352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.267352 (E_RNA) where: Base-Base interactions energy: -484.280 where: short stacking energy: -209.584 Base-Backbone interact. energy: 1.370 local terms energy: -240.357567 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -70.779 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -638.002215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.002215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.002215 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -188.782 Base-Backbone interact. energy: 0.024 local terms energy: -197.382686 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -51.065 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -576.128835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128835 (E_RNA) where: Base-Base interactions energy: -363.452 where: short stacking energy: -151.128 Base-Backbone interact. energy: 0.456 local terms energy: -213.132389 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -206.528852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.528852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.528852 (E_RNA) where: Base-Base interactions energy: -75.530 where: short stacking energy: -60.892 Base-Backbone interact. energy: -1.502 local terms energy: -129.496424 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -898.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.498139 (E_RNA) where: Base-Base interactions energy: -609.423 where: short stacking energy: -269.316 Base-Backbone interact. energy: -0.228 local terms energy: -288.846995 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -89.742 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -892.459658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.459658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.459658 (E_RNA) where: Base-Base interactions energy: -620.892 where: short stacking energy: -252.023 Base-Backbone interact. energy: -1.276 local terms energy: -270.291339 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -81.294 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -864.910389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.910389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.910389 (E_RNA) where: Base-Base interactions energy: -601.225 where: short stacking energy: -260.104 Base-Backbone interact. energy: -1.649 local terms energy: -262.036199 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -77.513 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: 288 Temperature: 1.050000 Total energy: -849.705365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.705365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.705365 (E_RNA) where: Base-Base interactions energy: -578.075 where: short stacking energy: -239.752 Base-Backbone interact. energy: -0.321 local terms energy: -271.309539 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -79.778 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -822.958565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.958565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.958565 (E_RNA) where: Base-Base interactions energy: -572.318 where: short stacking energy: -244.429 Base-Backbone interact. energy: -0.721 local terms energy: -249.918904 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -77.838 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -753.693209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.693209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.693209 (E_RNA) where: Base-Base interactions energy: -511.507 where: short stacking energy: -219.144 Base-Backbone interact. energy: -0.639 local terms energy: -241.546919 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -67.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -734.960600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.960600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.960600 (E_RNA) where: Base-Base interactions energy: -489.727 where: short stacking energy: -204.789 Base-Backbone interact. energy: 0.538 local terms energy: -245.771438 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -60.633 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -669.398848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.398848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.398848 (E_RNA) where: Base-Base interactions energy: -451.928 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.403 local terms energy: -217.068497 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -55.568 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -542.335293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335293 (E_RNA) where: Base-Base interactions energy: -370.894 where: short stacking energy: -151.251 Base-Backbone interact. energy: 0.038 local terms energy: -171.479455 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -39.524 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -210.906082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.906082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.906082 (E_RNA) where: Base-Base interactions energy: -70.471 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.456 local terms energy: -139.979353 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -895.787936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.787936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.787936 (E_RNA) where: Base-Base interactions energy: -616.616 where: short stacking energy: -277.299 Base-Backbone interact. energy: -0.320 local terms energy: -278.852240 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -83.787 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -900.150729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.150729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.150729 (E_RNA) where: Base-Base interactions energy: -615.634 where: short stacking energy: -254.161 Base-Backbone interact. energy: -0.482 local terms energy: -284.034432 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -61.773 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -80.170 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -863.825311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.825311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.825311 (E_RNA) where: Base-Base interactions energy: -603.209 where: short stacking energy: -256.889 Base-Backbone interact. energy: -1.445 local terms energy: -259.171326 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -814.275581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.275581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.275581 (E_RNA) where: Base-Base interactions energy: -542.556 where: short stacking energy: -242.236 Base-Backbone interact. energy: -0.880 local terms energy: -270.839574 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -76.302 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: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -831.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.716099 (E_RNA) where: Base-Base interactions energy: -561.347 where: short stacking energy: -241.462 Base-Backbone interact. energy: 0.579 local terms energy: -270.948286 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -78.388 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: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -775.765671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.765671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.765671 (E_RNA) where: Base-Base interactions energy: -529.758 where: short stacking energy: -211.852 Base-Backbone interact. energy: -0.831 local terms energy: -245.177178 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -714.188577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.188577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.188577 (E_RNA) where: Base-Base interactions energy: -478.892 where: short stacking energy: -199.880 Base-Backbone interact. energy: -0.245 local terms energy: -235.051424 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -637.521982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.521982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.521982 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -186.115 Base-Backbone interact. energy: 2.780 local terms energy: -199.502069 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -49.105 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: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -509.076928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.076928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.076928 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -132.892 Base-Backbone interact. energy: -2.223 local terms energy: -165.131877 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -18.312 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -225.922166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.922166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.922166 (E_RNA) where: Base-Base interactions energy: -77.851 where: short stacking energy: -58.437 Base-Backbone interact. energy: -1.258 local terms energy: -146.813556 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -1.653 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -901.951576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.951576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.951576 (E_RNA) where: Base-Base interactions energy: -631.186 where: short stacking energy: -251.262 Base-Backbone interact. energy: -0.721 local terms energy: -270.044917 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -899.453426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.453426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.453426 (E_RNA) where: Base-Base interactions energy: -622.590 where: short stacking energy: -274.718 Base-Backbone interact. energy: -0.854 local terms energy: -276.008464 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -86.313 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -824.443880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.443880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.443880 (E_RNA) where: Base-Base interactions energy: -574.622 where: short stacking energy: -236.399 Base-Backbone interact. energy: -0.679 local terms energy: -249.143093 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -832.570190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.570190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.570190 (E_RNA) where: Base-Base interactions energy: -566.428 where: short stacking energy: -239.244 Base-Backbone interact. energy: -0.728 local terms energy: -265.414993 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -73.671 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -839.891445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.891445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.891445 (E_RNA) where: Base-Base interactions energy: -583.512 where: short stacking energy: -264.434 Base-Backbone interact. energy: -2.392 local terms energy: -253.987194 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -81.470 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -774.902916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.902916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.902916 (E_RNA) where: Base-Base interactions energy: -526.739 where: short stacking energy: -226.199 Base-Backbone interact. energy: -0.305 local terms energy: -247.858538 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -68.363 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -720.367857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.367857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.367857 (E_RNA) where: Base-Base interactions energy: -487.644 where: short stacking energy: -224.443 Base-Backbone interact. energy: -0.120 local terms energy: -232.603730 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -64.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -632.542610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.542610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.542610 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -180.046 Base-Backbone interact. energy: -1.552 local terms energy: -215.371127 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -483.483712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.483712 (E_RNA) where: Base-Base interactions energy: -301.792 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.418 local terms energy: -181.273142 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -33.505 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -206.175339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.175339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.175339 (E_RNA) where: Base-Base interactions energy: -64.547 where: short stacking energy: -59.003 Base-Backbone interact. energy: 0.534 local terms energy: -142.161916 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -23.921 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -912.669169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.669169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.669169 (E_RNA) where: Base-Base interactions energy: -628.581 where: short stacking energy: -249.098 Base-Backbone interact. energy: -0.787 local terms energy: -283.300998 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -84.817 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: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -864.038283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.038283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.038283 (E_RNA) where: Base-Base interactions energy: -605.160 where: short stacking energy: -262.758 Base-Backbone interact. energy: -0.149 local terms energy: -258.729147 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -82.924 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -879.034429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.034429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.034429 (E_RNA) where: Base-Base interactions energy: -619.391 where: short stacking energy: -258.017 Base-Backbone interact. energy: -0.332 local terms energy: -259.311288 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -845.089006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.089006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.089006 (E_RNA) where: Base-Base interactions energy: -581.676 where: short stacking energy: -254.232 Base-Backbone interact. energy: -1.051 local terms energy: -262.361976 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -80.570 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -812.324301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.324301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.324301 (E_RNA) where: Base-Base interactions energy: -548.240 where: short stacking energy: -237.435 Base-Backbone interact. energy: -0.713 local terms energy: -263.371714 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -73.800 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -744.469026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.469026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.469026 (E_RNA) where: Base-Base interactions energy: -530.943 where: short stacking energy: -216.463 Base-Backbone interact. energy: -0.884 local terms energy: -212.642307 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -60.171 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -717.935297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.935297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.935297 (E_RNA) where: Base-Base interactions energy: -475.061 where: short stacking energy: -200.185 Base-Backbone interact. energy: 1.363 local terms energy: -244.236688 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -604.188656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188656 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -178.721 Base-Backbone interact. energy: 3.228 local terms energy: -218.961962 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -49.891 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -449.986878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.986878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.986878 (E_RNA) where: Base-Base interactions energy: -300.804 where: short stacking energy: -145.242 Base-Backbone interact. energy: 0.943 local terms energy: -150.126264 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -22.441 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: 291 Temperature: 1.350000 Total energy: -243.999595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.999595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.999595 (E_RNA) where: Base-Base interactions energy: -114.826 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.676 local terms energy: -128.497873 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: 7.212 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -930.996414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.996414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.996414 (E_RNA) where: Base-Base interactions energy: -651.501 where: short stacking energy: -269.056 Base-Backbone interact. energy: -1.559 local terms energy: -277.936373 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -86.708 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: 292 Temperature: 0.950000 Total energy: -861.742522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.742522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.742522 (E_RNA) where: Base-Base interactions energy: -588.213 where: short stacking energy: -255.369 Base-Backbone interact. energy: -1.287 local terms energy: -272.242300 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -83.280 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -882.053656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.053656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.053656 (E_RNA) where: Base-Base interactions energy: -609.442 where: short stacking energy: -275.333 Base-Backbone interact. energy: -0.199 local terms energy: -272.412853 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -83.385 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -858.572083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.572083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.572083 (E_RNA) where: Base-Base interactions energy: -588.760 where: short stacking energy: -246.564 Base-Backbone interact. energy: -0.508 local terms energy: -269.303475 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -812.805468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.805468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.805468 (E_RNA) where: Base-Base interactions energy: -554.495 where: short stacking energy: -232.436 Base-Backbone interact. energy: -1.027 local terms energy: -257.283321 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -68.444 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -748.922079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.922079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.922079 (E_RNA) where: Base-Base interactions energy: -515.240 where: short stacking energy: -216.306 Base-Backbone interact. energy: -0.189 local terms energy: -233.493468 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -709.122386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.122386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.122386 (E_RNA) where: Base-Base interactions energy: -488.080 where: short stacking energy: -212.195 Base-Backbone interact. energy: -0.027 local terms energy: -221.015411 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -69.298 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -648.710373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.710373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.710373 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -191.170 Base-Backbone interact. energy: -0.224 local terms energy: -215.827952 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -53.259 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -450.853040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853040 (E_RNA) where: Base-Base interactions energy: -283.469 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.708 local terms energy: -166.676545 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -218.971115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.971115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.971115 (E_RNA) where: Base-Base interactions energy: -80.836 where: short stacking energy: -60.794 Base-Backbone interact. energy: -1.416 local terms energy: -136.718611 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: 8.890 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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -925.716930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.716930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.716930 (E_RNA) where: Base-Base interactions energy: -640.067 where: short stacking energy: -267.517 Base-Backbone interact. energy: -0.808 local terms energy: -284.841652 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -83.778 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -879.664630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.664630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.664630 (E_RNA) where: Base-Base interactions energy: -602.835 where: short stacking energy: -262.894 Base-Backbone interact. energy: -0.602 local terms energy: -276.228332 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -80.897 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -859.237369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.237369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.237369 (E_RNA) where: Base-Base interactions energy: -591.148 where: short stacking energy: -268.081 Base-Backbone interact. energy: -0.806 local terms energy: -267.283725 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -849.665336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.665336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.665336 (E_RNA) where: Base-Base interactions energy: -584.584 where: short stacking energy: -245.029 Base-Backbone interact. energy: -0.907 local terms energy: -264.173967 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -79.552 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: 293 Temperature: 1.100000 Total energy: -793.820870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.820870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.820870 (E_RNA) where: Base-Base interactions energy: -555.065 where: short stacking energy: -226.044 Base-Backbone interact. energy: -0.348 local terms energy: -238.407482 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -70.144 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -730.597787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.597787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.597787 (E_RNA) where: Base-Base interactions energy: -489.322 where: short stacking energy: -195.814 Base-Backbone interact. energy: -1.419 local terms energy: -239.856250 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -67.824 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -743.554389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.554389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.554389 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -214.455 Base-Backbone interact. energy: 1.666 local terms energy: -235.159882 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -634.609234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.609234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.609234 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -181.073 Base-Backbone interact. energy: 2.682 local terms energy: -224.796721 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -62.155 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -405.220151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.220151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.220151 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.294 local terms energy: -155.052317 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -22.952 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: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -216.608667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.608667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.608667 (E_RNA) where: Base-Base interactions energy: -82.946 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.656 local terms energy: -133.007144 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -919.635169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.635169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.635169 (E_RNA) where: Base-Base interactions energy: -644.246 where: short stacking energy: -274.947 Base-Backbone interact. energy: 0.451 local terms energy: -275.840308 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -88.662 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -884.582110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.582110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.582110 (E_RNA) where: Base-Base interactions energy: -607.586 where: short stacking energy: -246.810 Base-Backbone interact. energy: 0.163 local terms energy: -277.159581 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -75.672 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -850.016323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.016323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.016323 (E_RNA) where: Base-Base interactions energy: -577.345 where: short stacking energy: -272.531 Base-Backbone interact. energy: 1.616 local terms energy: -274.287345 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -82.690 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -851.289131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.289131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.289131 (E_RNA) where: Base-Base interactions energy: -571.889 where: short stacking energy: -242.597 Base-Backbone interact. energy: -3.008 local terms energy: -276.392161 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -82.788 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: 294 Temperature: 1.100000 Total energy: -783.389932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.389932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.389932 (E_RNA) where: Base-Base interactions energy: -536.988 where: short stacking energy: -226.845 Base-Backbone interact. energy: -0.711 local terms energy: -245.690782 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -67.162 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -722.593650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.593650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.593650 (E_RNA) where: Base-Base interactions energy: -490.157 where: short stacking energy: -211.572 Base-Backbone interact. energy: -0.468 local terms energy: -231.969052 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -731.668812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.668812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668812 (E_RNA) where: Base-Base interactions energy: -485.222 where: short stacking energy: -192.688 Base-Backbone interact. energy: -0.709 local terms energy: -245.738214 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -603.208822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208822 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -178.931 Base-Backbone interact. energy: -1.312 local terms energy: -206.973102 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -394.958947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.958947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.958947 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -104.176 Base-Backbone interact. energy: 0.316 local terms energy: -167.327910 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -12.237 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -210.200707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.200707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.200707 (E_RNA) where: Base-Base interactions energy: -71.709 where: short stacking energy: -58.108 Base-Backbone interact. energy: 0.989 local terms energy: -139.480643 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: 11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -913.450712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.450712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.450712 (E_RNA) where: Base-Base interactions energy: -623.548 where: short stacking energy: -255.918 Base-Backbone interact. energy: -1.480 local terms energy: -288.423334 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -86.253 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -905.266652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.266652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.266652 (E_RNA) where: Base-Base interactions energy: -616.563 where: short stacking energy: -262.319 Base-Backbone interact. energy: -0.113 local terms energy: -288.590219 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -83.913 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -839.272663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.272663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.272663 (E_RNA) where: Base-Base interactions energy: -588.654 where: short stacking energy: -245.115 Base-Backbone interact. energy: 0.602 local terms energy: -251.220478 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -76.785 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -841.120317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.120317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.120317 (E_RNA) where: Base-Base interactions energy: -584.201 where: short stacking energy: -257.303 Base-Backbone interact. energy: -0.648 local terms energy: -256.271501 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -73.110 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: 295 Temperature: 1.100000 Total energy: -790.531312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.531312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.531312 (E_RNA) where: Base-Base interactions energy: -558.447 where: short stacking energy: -223.873 Base-Backbone interact. energy: -0.562 local terms energy: -231.521734 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -70.093 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -775.352209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.352209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.352209 (E_RNA) where: Base-Base interactions energy: -540.520 where: short stacking energy: -244.763 Base-Backbone interact. energy: -1.734 local terms energy: -233.098467 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -70.040 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -710.327148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.327148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.327148 (E_RNA) where: Base-Base interactions energy: -477.265 where: short stacking energy: -203.967 Base-Backbone interact. energy: 0.029 local terms energy: -233.091004 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -58.462 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -581.085423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085423 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.712 local terms energy: -205.135444 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -46.652 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -436.884206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.884206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.884206 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -113.044 Base-Backbone interact. energy: -1.440 local terms energy: -188.176372 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -25.571 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -223.140355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.140355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.140355 (E_RNA) where: Base-Base interactions energy: -87.259 where: short stacking energy: -66.463 Base-Backbone interact. energy: 0.072 local terms energy: -135.953932 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: 2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -905.873332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.873332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.873332 (E_RNA) where: Base-Base interactions energy: -640.500 where: short stacking energy: -263.563 Base-Backbone interact. energy: -0.400 local terms energy: -264.973657 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -82.630 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -869.260543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.260543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.260543 (E_RNA) where: Base-Base interactions energy: -587.991 where: short stacking energy: -255.637 Base-Backbone interact. energy: 1.421 local terms energy: -282.691010 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -855.738342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.738342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.738342 (E_RNA) where: Base-Base interactions energy: -599.605 where: short stacking energy: -258.071 Base-Backbone interact. energy: -0.007 local terms energy: -256.125691 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -78.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -849.691405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.691405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.691405 (E_RNA) where: Base-Base interactions energy: -577.299 where: short stacking energy: -262.041 Base-Backbone interact. energy: -1.046 local terms energy: -271.346243 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -80.502 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -759.068975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.068975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.068975 (E_RNA) where: Base-Base interactions energy: -503.336 where: short stacking energy: -222.884 Base-Backbone interact. energy: -0.356 local terms energy: -255.377101 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -68.924 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -773.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.057194 (E_RNA) where: Base-Base interactions energy: -535.331 where: short stacking energy: -215.502 Base-Backbone interact. energy: -0.323 local terms energy: -237.402969 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -705.791787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.791787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.791787 (E_RNA) where: Base-Base interactions energy: -486.540 where: short stacking energy: -203.983 Base-Backbone interact. energy: 0.794 local terms energy: -220.045377 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -567.546029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546029 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -160.308 Base-Backbone interact. energy: 0.974 local terms energy: -199.283797 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -44.706 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -462.991980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.991980 (E_RNA) where: Base-Base interactions energy: -280.445 where: short stacking energy: -127.036 Base-Backbone interact. energy: -1.160 local terms energy: -181.387576 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -23.748 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -205.247659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.247659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.247659 (E_RNA) where: Base-Base interactions energy: -65.441 where: short stacking energy: -48.456 Base-Backbone interact. energy: 1.525 local terms energy: -141.331408 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 2.202 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -925.866803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.866803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.866803 (E_RNA) where: Base-Base interactions energy: -649.734 where: short stacking energy: -266.519 Base-Backbone interact. energy: -0.375 local terms energy: -275.757767 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -83.282 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -869.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.958417 (E_RNA) where: Base-Base interactions energy: -599.329 where: short stacking energy: -254.511 Base-Backbone interact. energy: -0.186 local terms energy: -270.443168 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -79.430 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -852.686873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.686873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.686873 (E_RNA) where: Base-Base interactions energy: -592.054 where: short stacking energy: -257.384 Base-Backbone interact. energy: -0.975 local terms energy: -259.658383 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -80.837 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -833.192466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.192466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.192466 (E_RNA) where: Base-Base interactions energy: -566.404 where: short stacking energy: -243.999 Base-Backbone interact. energy: -0.009 local terms energy: -266.779608 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -73.093 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -769.400718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.400718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.400718 (E_RNA) where: Base-Base interactions energy: -512.242 where: short stacking energy: -214.192 Base-Backbone interact. energy: -0.515 local terms energy: -256.643719 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -63.725 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -777.037397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.037397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.037397 (E_RNA) where: Base-Base interactions energy: -547.133 where: short stacking energy: -239.578 Base-Backbone interact. energy: -0.249 local terms energy: -229.656086 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -713.907090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.907090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.907090 (E_RNA) where: Base-Base interactions energy: -472.224 where: short stacking energy: -195.084 Base-Backbone interact. energy: -0.933 local terms energy: -240.750479 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -59.921 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -571.100399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100399 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.553 local terms energy: -200.261614 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -417.584095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.584095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.584095 (E_RNA) where: Base-Base interactions energy: -229.841 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.183 local terms energy: -187.560336 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -29.392 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -205.593747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.593747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.593747 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -64.011 Base-Backbone interact. energy: 3.230 local terms energy: -134.785113 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: 13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -920.042809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.042809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.042809 (E_RNA) where: Base-Base interactions energy: -648.694 where: short stacking energy: -275.848 Base-Backbone interact. energy: -0.185 local terms energy: -271.163278 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -87.295 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -877.389357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.389357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.389357 (E_RNA) where: Base-Base interactions energy: -592.628 where: short stacking energy: -263.572 Base-Backbone interact. energy: -0.298 local terms energy: -284.463075 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -82.716 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -858.530652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.530652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.530652 (E_RNA) where: Base-Base interactions energy: -585.889 where: short stacking energy: -263.967 Base-Backbone interact. energy: -0.671 local terms energy: -271.970453 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -82.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -834.942492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.942492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.942492 (E_RNA) where: Base-Base interactions energy: -573.622 where: short stacking energy: -247.687 Base-Backbone interact. energy: -0.841 local terms energy: -260.479677 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -82.263 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -814.279391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.279391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.279391 (E_RNA) where: Base-Base interactions energy: -545.447 where: short stacking energy: -240.502 Base-Backbone interact. energy: -0.255 local terms energy: -268.577794 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -74.687 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -774.090708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.090708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.090708 (E_RNA) where: Base-Base interactions energy: -511.322 where: short stacking energy: -225.755 Base-Backbone interact. energy: -0.655 local terms energy: -262.113591 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -73.456 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -723.047631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.047631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.047631 (E_RNA) where: Base-Base interactions energy: -492.094 where: short stacking energy: -221.842 Base-Backbone interact. energy: -0.951 local terms energy: -230.003356 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -64.210 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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -574.947075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.947075 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -139.948 Base-Backbone interact. energy: -1.115 local terms energy: -198.822450 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -34.578 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -406.499481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.499481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.499481 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -110.406 Base-Backbone interact. energy: 1.962 local terms energy: -161.111485 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -13.575 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -215.546022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.546022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.546022 (E_RNA) where: Base-Base interactions energy: -81.947 where: short stacking energy: -60.546 Base-Backbone interact. energy: 2.111 local terms energy: -135.710442 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: 9.348 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -923.198034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.198034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.198034 (E_RNA) where: Base-Base interactions energy: -651.774 where: short stacking energy: -272.321 Base-Backbone interact. energy: -0.703 local terms energy: -270.721084 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -87.104 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: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -895.137173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.137173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.137173 (E_RNA) where: Base-Base interactions energy: -602.182 where: short stacking energy: -265.194 Base-Backbone interact. energy: -0.370 local terms energy: -292.584696 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -88.427 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -851.257609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.257609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.257609 (E_RNA) where: Base-Base interactions energy: -584.813 where: short stacking energy: -246.062 Base-Backbone interact. energy: 2.661 local terms energy: -269.106101 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -80.323 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -811.871170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.871170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.871170 (E_RNA) where: Base-Base interactions energy: -566.631 where: short stacking energy: -245.254 Base-Backbone interact. energy: -0.463 local terms energy: -244.777639 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -77.566 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: 299 Temperature: 1.100000 Total energy: -796.045107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.045107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.045107 (E_RNA) where: Base-Base interactions energy: -547.959 where: short stacking energy: -235.333 Base-Backbone interact. energy: 0.016 local terms energy: -248.101416 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -74.213 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -742.112009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.112009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.112009 (E_RNA) where: Base-Base interactions energy: -507.757 where: short stacking energy: -209.800 Base-Backbone interact. energy: -0.151 local terms energy: -234.204093 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -62.259 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: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -727.946889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.946889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.946889 (E_RNA) where: Base-Base interactions energy: -484.208 where: short stacking energy: -225.303 Base-Backbone interact. energy: -0.108 local terms energy: -243.630521 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -585.474137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474137 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -181.276 Base-Backbone interact. energy: -0.698 local terms energy: -197.059679 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.558 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -429.212157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.212157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.212157 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.841 local terms energy: -172.788952 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -17.936 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -227.480564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.480564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.480564 (E_RNA) where: Base-Base interactions energy: -81.892 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.606 local terms energy: -144.982826 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -916.088725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.088725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.088725 (E_RNA) where: Base-Base interactions energy: -632.202 where: short stacking energy: -272.311 Base-Backbone interact. energy: -0.460 local terms energy: -283.426745 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -87.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -881.890415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.890415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.890415 (E_RNA) where: Base-Base interactions energy: -607.830 where: short stacking energy: -277.792 Base-Backbone interact. energy: 0.654 local terms energy: -274.713840 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -90.545 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -825.458191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.458191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.458191 (E_RNA) where: Base-Base interactions energy: -565.358 where: short stacking energy: -235.838 Base-Backbone interact. energy: -0.858 local terms energy: -259.241556 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -71.586 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -824.277701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.277701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.277701 (E_RNA) where: Base-Base interactions energy: -579.350 where: short stacking energy: -242.232 Base-Backbone interact. energy: -0.445 local terms energy: -244.482057 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -72.155 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -779.231254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.231254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.231254 (E_RNA) where: Base-Base interactions energy: -541.578 where: short stacking energy: -238.115 Base-Backbone interact. energy: -0.176 local terms energy: -237.477753 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -72.803 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -725.401594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.401594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.401594 (E_RNA) where: Base-Base interactions energy: -484.312 where: short stacking energy: -203.232 Base-Backbone interact. energy: -0.384 local terms energy: -240.705242 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -65.164 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -709.381482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.381482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.381482 (E_RNA) where: Base-Base interactions energy: -484.388 where: short stacking energy: -215.865 Base-Backbone interact. energy: 0.493 local terms energy: -225.486758 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -60.939 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: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -616.254832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.254832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.254832 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -183.078 Base-Backbone interact. energy: 2.595 local terms energy: -211.676390 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -50.234 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -456.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.939503 (E_RNA) where: Base-Base interactions energy: -270.462 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.421 local terms energy: -186.055915 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -28.732 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -221.416142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.416142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.416142 (E_RNA) where: Base-Base interactions energy: -64.627 where: short stacking energy: -53.158 Base-Backbone interact. energy: -1.197 local terms energy: -155.591853 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -31.756 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -924.824944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.824944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.824944 (E_RNA) where: Base-Base interactions energy: -636.659 where: short stacking energy: -253.703 Base-Backbone interact. energy: -1.014 local terms energy: -287.151740 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -83.967 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: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -883.579344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.579344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.579344 (E_RNA) where: Base-Base interactions energy: -611.750 where: short stacking energy: -268.556 Base-Backbone interact. energy: -0.406 local terms energy: -271.423140 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -84.555 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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -795.394002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.394002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.394002 (E_RNA) where: Base-Base interactions energy: -527.370 where: short stacking energy: -229.617 Base-Backbone interact. energy: -0.772 local terms energy: -267.251720 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -72.558 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: 301 Temperature: 1.050000 Total energy: -840.162120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.162120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.162120 (E_RNA) where: Base-Base interactions energy: -568.238 where: short stacking energy: -244.928 Base-Backbone interact. energy: 0.131 local terms energy: -272.055266 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -830.076944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.076944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.076944 (E_RNA) where: Base-Base interactions energy: -588.665 where: short stacking energy: -253.851 Base-Backbone interact. energy: -1.644 local terms energy: -239.767513 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -80.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -748.150737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.150737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.150737 (E_RNA) where: Base-Base interactions energy: -496.993 where: short stacking energy: -218.521 Base-Backbone interact. energy: -1.081 local terms energy: -250.077059 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -65.155 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -740.335215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.335215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.335215 (E_RNA) where: Base-Base interactions energy: -516.947 where: short stacking energy: -223.493 Base-Backbone interact. energy: -0.285 local terms energy: -223.103930 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -69.669 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: 301 Temperature: 1.250000 Total energy: -628.362773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.362773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.362773 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -186.709 Base-Backbone interact. energy: -2.461 local terms energy: -193.040474 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -505.253490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.253490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.253490 (E_RNA) where: Base-Base interactions energy: -300.753 where: short stacking energy: -127.164 Base-Backbone interact. energy: -1.485 local terms energy: -203.015739 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -29.276 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -209.137235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137235 (E_RNA) where: Base-Base interactions energy: -50.029 where: short stacking energy: -49.210 Base-Backbone interact. energy: -1.915 local terms energy: -157.192841 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: 4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -921.261672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.261672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.261672 (E_RNA) where: Base-Base interactions energy: -643.442 where: short stacking energy: -270.941 Base-Backbone interact. energy: -0.374 local terms energy: -277.446019 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -85.401 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -885.168983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.168983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.168983 (E_RNA) where: Base-Base interactions energy: -613.238 where: short stacking energy: -264.869 Base-Backbone interact. energy: -0.997 local terms energy: -270.934020 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -83.747 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -838.760293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.760293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.760293 (E_RNA) where: Base-Base interactions energy: -566.646 where: short stacking energy: -238.615 Base-Backbone interact. energy: -1.553 local terms energy: -270.560720 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -78.937 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -808.817755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.817755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.817755 (E_RNA) where: Base-Base interactions energy: -562.676 where: short stacking energy: -241.211 Base-Backbone interact. energy: 0.729 local terms energy: -246.870506 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -826.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.478177 (E_RNA) where: Base-Base interactions energy: -575.569 where: short stacking energy: -251.645 Base-Backbone interact. energy: 1.317 local terms energy: -252.225974 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -74.811 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -728.777193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.777193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.777193 (E_RNA) where: Base-Base interactions energy: -481.176 where: short stacking energy: -213.901 Base-Backbone interact. energy: 2.040 local terms energy: -249.641469 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -70.185 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -740.460387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.460387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.460387 (E_RNA) where: Base-Base interactions energy: -498.722 where: short stacking energy: -211.549 Base-Backbone interact. energy: -0.081 local terms energy: -241.657573 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -593.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246191 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -163.642 Base-Backbone interact. energy: 1.797 local terms energy: -218.588752 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -52.202 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -528.083677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.083677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.083677 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.892 local terms energy: -198.894862 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -215.987442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.987442 (E_RNA) where: Base-Base interactions energy: -76.799 where: short stacking energy: -63.183 Base-Backbone interact. energy: 3.038 local terms energy: -142.226968 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: 8.922 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: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -900.381774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.381774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.381774 (E_RNA) where: Base-Base interactions energy: -631.625 where: short stacking energy: -257.498 Base-Backbone interact. energy: -0.401 local terms energy: -268.355428 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -76.353 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -886.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.305047 (E_RNA) where: Base-Base interactions energy: -610.527 where: short stacking energy: -274.815 Base-Backbone interact. energy: -0.366 local terms energy: -275.412545 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -87.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -842.155450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.155450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.155450 (E_RNA) where: Base-Base interactions energy: -579.831 where: short stacking energy: -238.245 Base-Backbone interact. energy: -1.559 local terms energy: -260.766042 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -74.578 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: 303 Temperature: 1.050000 Total energy: -829.582362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.582362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.582362 (E_RNA) where: Base-Base interactions energy: -568.325 where: short stacking energy: -240.947 Base-Backbone interact. energy: -2.229 local terms energy: -259.027884 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -803.078577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.078577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.078577 (E_RNA) where: Base-Base interactions energy: -547.041 where: short stacking energy: -235.458 Base-Backbone interact. energy: -0.525 local terms energy: -255.512143 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -70.491 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -744.758307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.758307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.758307 (E_RNA) where: Base-Base interactions energy: -511.608 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.091 local terms energy: -233.060046 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -62.717 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -698.516138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.516138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.516138 (E_RNA) where: Base-Base interactions energy: -466.968 where: short stacking energy: -192.232 Base-Backbone interact. energy: -1.064 local terms energy: -230.484875 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -60.729 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -669.307019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.307019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.307019 (E_RNA) where: Base-Base interactions energy: -453.710 where: short stacking energy: -186.820 Base-Backbone interact. energy: 0.100 local terms energy: -215.696739 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -55.715 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -500.305027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.305027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.305027 (E_RNA) where: Base-Base interactions energy: -328.178 where: short stacking energy: -142.646 Base-Backbone interact. energy: 1.356 local terms energy: -173.482916 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -32.907 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -217.992052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.992052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.992052 (E_RNA) where: Base-Base interactions energy: -89.670 where: short stacking energy: -61.974 Base-Backbone interact. energy: -1.478 local terms energy: -126.844087 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: 8.749 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -892.441468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.441468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.441468 (E_RNA) where: Base-Base interactions energy: -629.144 where: short stacking energy: -270.342 Base-Backbone interact. energy: -0.858 local terms energy: -262.438831 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -79.481 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -868.970680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.970680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.970680 (E_RNA) where: Base-Base interactions energy: -597.262 where: short stacking energy: -260.700 Base-Backbone interact. energy: -1.072 local terms energy: -270.637533 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -78.826 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -857.412255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.412255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.412255 (E_RNA) where: Base-Base interactions energy: -588.209 where: short stacking energy: -262.612 Base-Backbone interact. energy: -0.317 local terms energy: -268.886241 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -82.384 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -822.403119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.403119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.403119 (E_RNA) where: Base-Base interactions energy: -570.058 where: short stacking energy: -235.702 Base-Backbone interact. energy: 0.088 local terms energy: -252.433532 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -77.168 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -781.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.012373 (E_RNA) where: Base-Base interactions energy: -538.379 where: short stacking energy: -230.543 Base-Backbone interact. energy: 1.127 local terms energy: -243.760234 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -76.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -754.620634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.620634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.620634 (E_RNA) where: Base-Base interactions energy: -511.481 where: short stacking energy: -212.369 Base-Backbone interact. energy: -1.337 local terms energy: -241.802799 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -64.193 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -681.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.472461 (E_RNA) where: Base-Base interactions energy: -451.872 where: short stacking energy: -193.012 Base-Backbone interact. energy: 0.997 local terms energy: -230.597377 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -52.705 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -672.571061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.571061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.571061 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -198.554 Base-Backbone interact. energy: 0.914 local terms energy: -228.406282 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -60.208 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -482.100934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.100934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.100934 (E_RNA) where: Base-Base interactions energy: -316.850 where: short stacking energy: -160.857 Base-Backbone interact. energy: -1.179 local terms energy: -164.071762 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -20.238 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -229.511264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.511264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.511264 (E_RNA) where: Base-Base interactions energy: -101.792 where: short stacking energy: -70.441 Base-Backbone interact. energy: 2.291 local terms energy: -130.011119 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -21.010 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -910.478411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.478411 (E_RNA) where: Base-Base interactions energy: -642.036 where: short stacking energy: -268.501 Base-Backbone interact. energy: -0.951 local terms energy: -267.491022 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -81.166 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -866.580756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.580756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.580756 (E_RNA) where: Base-Base interactions energy: -588.244 where: short stacking energy: -262.060 Base-Backbone interact. energy: -0.915 local terms energy: -277.421622 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -82.424 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -879.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.263470 (E_RNA) where: Base-Base interactions energy: -610.175 where: short stacking energy: -261.393 Base-Backbone interact. energy: 1.714 local terms energy: -270.802495 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -82.863 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -834.694686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.694686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.694686 (E_RNA) where: Base-Base interactions energy: -576.449 where: short stacking energy: -243.549 Base-Backbone interact. energy: -1.398 local terms energy: -256.847645 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -73.255 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -773.443030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.443030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.443030 (E_RNA) where: Base-Base interactions energy: -525.805 where: short stacking energy: -227.898 Base-Backbone interact. energy: -1.584 local terms energy: -246.053551 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -725.127646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.127646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.127646 (E_RNA) where: Base-Base interactions energy: -476.421 where: short stacking energy: -209.166 Base-Backbone interact. energy: -1.620 local terms energy: -247.086468 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -61.375 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -718.291919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.291919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.291919 (E_RNA) where: Base-Base interactions energy: -487.803 where: short stacking energy: -207.549 Base-Backbone interact. energy: -0.373 local terms energy: -230.116642 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -678.730759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.730759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.730759 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -180.653 Base-Backbone interact. energy: 1.316 local terms energy: -244.744473 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -55.897 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -490.942131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.942131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.942131 (E_RNA) where: Base-Base interactions energy: -305.733 where: short stacking energy: -143.887 Base-Backbone interact. energy: 1.498 local terms energy: -186.706264 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -17.210 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -236.182875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.182875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.182875 (E_RNA) where: Base-Base interactions energy: -103.670 where: short stacking energy: -81.973 Base-Backbone interact. energy: 1.640 local terms energy: -134.153493 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -5.404 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -917.258122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.258122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.258122 (E_RNA) where: Base-Base interactions energy: -629.183 where: short stacking energy: -260.236 Base-Backbone interact. energy: -1.036 local terms energy: -287.038853 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -80.800 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: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -862.836773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.836773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.836773 (E_RNA) where: Base-Base interactions energy: -596.554 where: short stacking energy: -252.145 Base-Backbone interact. energy: -1.019 local terms energy: -265.263700 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -77.975 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: 306 Temperature: 1.000000 Total energy: -853.700161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.700161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.700161 (E_RNA) where: Base-Base interactions energy: -592.137 where: short stacking energy: -250.285 Base-Backbone interact. energy: -1.170 local terms energy: -260.393743 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -77.129 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -822.615145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.615145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.615145 (E_RNA) where: Base-Base interactions energy: -567.925 where: short stacking energy: -253.313 Base-Backbone interact. energy: -0.059 local terms energy: -254.631435 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -79.713 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -767.182046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.182046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.182046 (E_RNA) where: Base-Base interactions energy: -529.094 where: short stacking energy: -221.465 Base-Backbone interact. energy: -0.686 local terms energy: -237.402109 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -704.998327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.998327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.998327 (E_RNA) where: Base-Base interactions energy: -467.192 where: short stacking energy: -208.854 Base-Backbone interact. energy: -0.343 local terms energy: -237.463457 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -59.192 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -719.447278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.447278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.447278 (E_RNA) where: Base-Base interactions energy: -497.009 where: short stacking energy: -209.045 Base-Backbone interact. energy: 0.448 local terms energy: -222.887179 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -59.373 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: 306 Temperature: 1.250000 Total energy: -638.278572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.278572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.278572 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -184.816 Base-Backbone interact. energy: 2.555 local terms energy: -224.324204 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -55.890 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -481.906706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.906706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.906706 (E_RNA) where: Base-Base interactions energy: -290.990 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.453 local terms energy: -190.463758 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -42.558 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -236.632612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.632612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.632612 (E_RNA) where: Base-Base interactions energy: -102.877 where: short stacking energy: -57.544 Base-Backbone interact. energy: 0.930 local terms energy: -134.686531 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: 10.054 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -903.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.450959 (E_RNA) where: Base-Base interactions energy: -622.933 where: short stacking energy: -250.863 Base-Backbone interact. energy: -0.287 local terms energy: -280.231240 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -83.505 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -861.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.844721 (E_RNA) where: Base-Base interactions energy: -593.320 where: short stacking energy: -258.779 Base-Backbone interact. energy: -0.794 local terms energy: -267.730825 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -81.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -847.978319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.978319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.978319 (E_RNA) where: Base-Base interactions energy: -576.275 where: short stacking energy: -247.793 Base-Backbone interact. energy: -0.939 local terms energy: -270.763952 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -74.830 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -835.935551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.935551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.935551 (E_RNA) where: Base-Base interactions energy: -578.730 where: short stacking energy: -239.087 Base-Backbone interact. energy: 0.017 local terms energy: -257.223235 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -80.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -785.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.130757 (E_RNA) where: Base-Base interactions energy: -535.889 where: short stacking energy: -234.299 Base-Backbone interact. energy: -0.566 local terms energy: -248.676158 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -71.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -742.256602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.256602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.256602 (E_RNA) where: Base-Base interactions energy: -509.741 where: short stacking energy: -198.448 Base-Backbone interact. energy: -1.469 local terms energy: -231.046291 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -52.098 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -693.238207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.238207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.238207 (E_RNA) where: Base-Base interactions energy: -466.521 where: short stacking energy: -200.804 Base-Backbone interact. energy: -0.103 local terms energy: -226.614795 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -62.099 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: 307 Temperature: 1.250000 Total energy: -634.090381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.090381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.090381 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -184.451 Base-Backbone interact. energy: -2.012 local terms energy: -219.032729 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -49.141 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -472.938311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.938311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.938311 (E_RNA) where: Base-Base interactions energy: -283.824 where: short stacking energy: -110.305 Base-Backbone interact. energy: -2.030 local terms energy: -187.085153 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -220.879241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.879241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.879241 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -53.823 Base-Backbone interact. energy: -0.991 local terms energy: -150.000482 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -6.885 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -924.061093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.061093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.061093 (E_RNA) where: Base-Base interactions energy: -646.825 where: short stacking energy: -280.076 Base-Backbone interact. energy: -1.058 local terms energy: -276.178242 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -88.017 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -899.373673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.373673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.373673 (E_RNA) where: Base-Base interactions energy: -605.814 where: short stacking energy: -273.581 Base-Backbone interact. energy: -0.555 local terms energy: -293.005055 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -90.283 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -840.635711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.635711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.635711 (E_RNA) where: Base-Base interactions energy: -587.289 where: short stacking energy: -251.865 Base-Backbone interact. energy: -0.672 local terms energy: -252.674992 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -78.090 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -823.365621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.365621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.365621 (E_RNA) where: Base-Base interactions energy: -577.663 where: short stacking energy: -236.716 Base-Backbone interact. energy: -0.556 local terms energy: -245.146316 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -74.565 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -773.957935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.957935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.957935 (E_RNA) where: Base-Base interactions energy: -531.776 where: short stacking energy: -232.102 Base-Backbone interact. energy: -0.464 local terms energy: -241.718607 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -76.874 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -772.414994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.414994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.414994 (E_RNA) where: Base-Base interactions energy: -539.380 where: short stacking energy: -214.582 Base-Backbone interact. energy: 0.316 local terms energy: -233.351051 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -61.646 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -673.002353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.002353 (E_RNA) where: Base-Base interactions energy: -460.149 where: short stacking energy: -193.812 Base-Backbone interact. energy: -0.350 local terms energy: -212.503973 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -58.662 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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -662.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036665 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -207.202 Base-Backbone interact. energy: -0.722 local terms energy: -217.698282 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -455.076930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.076930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.076930 (E_RNA) where: Base-Base interactions energy: -288.811 where: short stacking energy: -127.693 Base-Backbone interact. energy: -1.041 local terms energy: -165.224784 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -22.960 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: 308 Temperature: 1.350000 Total energy: -225.114665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.114665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.114665 (E_RNA) where: Base-Base interactions energy: -88.831 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.834 local terms energy: -135.449164 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -15.525 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -918.849610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.849610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.849610 (E_RNA) where: Base-Base interactions energy: -633.743 where: short stacking energy: -272.759 Base-Backbone interact. energy: -1.183 local terms energy: -283.923208 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -83.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -886.092894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.092894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.092894 (E_RNA) where: Base-Base interactions energy: -612.530 where: short stacking energy: -274.229 Base-Backbone interact. energy: -0.078 local terms energy: -273.484914 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -86.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -835.888401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.888401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.888401 (E_RNA) where: Base-Base interactions energy: -576.412 where: short stacking energy: -249.341 Base-Backbone interact. energy: -1.116 local terms energy: -258.360400 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -78.972 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -820.583417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.583417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.583417 (E_RNA) where: Base-Base interactions energy: -574.922 where: short stacking energy: -241.602 Base-Backbone interact. energy: -0.194 local terms energy: -245.467080 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -78.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -748.589934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.589934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.589934 (E_RNA) where: Base-Base interactions energy: -494.002 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.098 local terms energy: -254.489986 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -67.185 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -778.342799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.342799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.342799 (E_RNA) where: Base-Base interactions energy: -533.937 where: short stacking energy: -222.179 Base-Backbone interact. energy: -1.130 local terms energy: -243.275824 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -69.020 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -674.550868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.550868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.550868 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -199.466 Base-Backbone interact. energy: 0.189 local terms energy: -219.325258 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -641.843143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.843143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.843143 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -189.754 Base-Backbone interact. energy: 0.258 local terms energy: -202.233632 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -486.265045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.265045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.265045 (E_RNA) where: Base-Base interactions energy: -291.867 where: short stacking energy: -129.713 Base-Backbone interact. energy: 1.314 local terms energy: -195.712806 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -26.091 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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -215.961786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.961786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.961786 (E_RNA) where: Base-Base interactions energy: -79.883 where: short stacking energy: -61.813 Base-Backbone interact. energy: -2.130 local terms energy: -133.949601 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -911.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.766217 (E_RNA) where: Base-Base interactions energy: -625.673 where: short stacking energy: -275.329 Base-Backbone interact. energy: -0.865 local terms energy: -285.228233 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -81.259 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -915.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.220678 (E_RNA) where: Base-Base interactions energy: -643.009 where: short stacking energy: -265.145 Base-Backbone interact. energy: -1.050 local terms energy: -271.161588 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -83.554 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -847.201795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.201795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.201795 (E_RNA) where: Base-Base interactions energy: -596.063 where: short stacking energy: -250.274 Base-Backbone interact. energy: -0.548 local terms energy: -250.591378 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -77.922 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -823.354055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.354055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.354055 (E_RNA) where: Base-Base interactions energy: -570.605 where: short stacking energy: -241.836 Base-Backbone interact. energy: -0.901 local terms energy: -251.847228 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -82.092 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: 310 Temperature: 1.100000 Total energy: -799.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.607235 (E_RNA) where: Base-Base interactions energy: -572.908 where: short stacking energy: -220.360 Base-Backbone interact. energy: -1.521 local terms energy: -225.178268 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -63.956 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: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -719.038642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.038642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.038642 (E_RNA) where: Base-Base interactions energy: -494.950 where: short stacking energy: -218.038 Base-Backbone interact. energy: -0.461 local terms energy: -223.627595 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -65.724 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: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -673.973520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.973520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.973520 (E_RNA) where: Base-Base interactions energy: -458.722 where: short stacking energy: -189.213 Base-Backbone interact. energy: -0.801 local terms energy: -214.450673 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -47.763 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -647.889073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.889073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.889073 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -180.891 Base-Backbone interact. energy: -0.989 local terms energy: -215.030898 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -59.425 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -468.332342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.332342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.332342 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -140.079 Base-Backbone interact. energy: 1.983 local terms energy: -194.869491 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -33.516 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -208.246025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.246025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.246025 (E_RNA) where: Base-Base interactions energy: -74.460 where: short stacking energy: -48.797 Base-Backbone interact. energy: -2.017 local terms energy: -131.769685 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: 13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -906.854408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.854408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.854408 (E_RNA) where: Base-Base interactions energy: -614.800 where: short stacking energy: -269.124 Base-Backbone interact. energy: -0.373 local terms energy: -291.681835 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -84.207 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -913.438967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.438967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.438967 (E_RNA) where: Base-Base interactions energy: -630.888 where: short stacking energy: -251.650 Base-Backbone interact. energy: -0.767 local terms energy: -281.784085 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -843.988451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.988451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.988451 (E_RNA) where: Base-Base interactions energy: -595.165 where: short stacking energy: -248.608 Base-Backbone interact. energy: -0.671 local terms energy: -248.152423 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -77.382 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -836.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.283883 (E_RNA) where: Base-Base interactions energy: -578.278 where: short stacking energy: -230.837 Base-Backbone interact. energy: -2.076 local terms energy: -255.929422 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -73.990 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -805.084337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.084337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.084337 (E_RNA) where: Base-Base interactions energy: -564.449 where: short stacking energy: -230.708 Base-Backbone interact. energy: -0.430 local terms energy: -240.204451 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -74.892 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -695.591759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.591759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.591759 (E_RNA) where: Base-Base interactions energy: -466.982 where: short stacking energy: -194.680 Base-Backbone interact. energy: 0.909 local terms energy: -229.518292 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -60.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -650.391851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.391851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.391851 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -187.388 Base-Backbone interact. energy: -0.715 local terms energy: -210.614936 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.554 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -659.563377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.563377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.563377 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -189.676 Base-Backbone interact. energy: 0.134 local terms energy: -222.537529 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -56.044 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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -484.833653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.833653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.833653 (E_RNA) where: Base-Base interactions energy: -294.741 where: short stacking energy: -143.924 Base-Backbone interact. energy: 0.489 local terms energy: -190.581503 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -30.772 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -215.068206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.068206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.068206 (E_RNA) where: Base-Base interactions energy: -87.944 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.539 local terms energy: -126.585051 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: 2.476 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -907.285976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.285976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.285976 (E_RNA) where: Base-Base interactions energy: -633.902 where: short stacking energy: -260.952 Base-Backbone interact. energy: -0.966 local terms energy: -272.417889 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -883.232713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.232713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.232713 (E_RNA) where: Base-Base interactions energy: -601.986 where: short stacking energy: -257.000 Base-Backbone interact. energy: -0.139 local terms energy: -281.108156 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -79.448 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -876.300604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.300604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.300604 (E_RNA) where: Base-Base interactions energy: -599.755 where: short stacking energy: -257.968 Base-Backbone interact. energy: -0.947 local terms energy: -275.598371 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -85.034 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: 312 Temperature: 1.050000 Total energy: -820.818130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.818130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.818130 (E_RNA) where: Base-Base interactions energy: -573.953 where: short stacking energy: -244.429 Base-Backbone interact. energy: -0.141 local terms energy: -246.724643 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -80.958 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -798.245188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.245188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.245188 (E_RNA) where: Base-Base interactions energy: -556.858 where: short stacking energy: -219.226 Base-Backbone interact. energy: -1.559 local terms energy: -239.828495 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -680.682966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.682966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.682966 (E_RNA) where: Base-Base interactions energy: -449.858 where: short stacking energy: -200.139 Base-Backbone interact. energy: -1.208 local terms energy: -229.616977 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -65.271 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -662.927789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.927789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.927789 (E_RNA) where: Base-Base interactions energy: -460.143 where: short stacking energy: -188.756 Base-Backbone interact. energy: -1.043 local terms energy: -201.742332 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -632.130198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.130198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.130198 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -187.035 Base-Backbone interact. energy: -0.324 local terms energy: -213.707709 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -50.639 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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -466.163231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.163231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.163231 (E_RNA) where: Base-Base interactions energy: -288.374 where: short stacking energy: -152.593 Base-Backbone interact. energy: 2.003 local terms energy: -179.792762 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -215.939757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.939757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.939757 (E_RNA) where: Base-Base interactions energy: -67.624 where: short stacking energy: -58.137 Base-Backbone interact. energy: -1.487 local terms energy: -146.829053 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: 1.389 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -912.245321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.245321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.245321 (E_RNA) where: Base-Base interactions energy: -636.130 where: short stacking energy: -258.692 Base-Backbone interact. energy: -1.382 local terms energy: -274.733854 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -79.185 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -874.837571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.837571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.837571 (E_RNA) where: Base-Base interactions energy: -609.885 where: short stacking energy: -254.564 Base-Backbone interact. energy: 0.290 local terms energy: -265.242125 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -77.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -854.677290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.677290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.677290 (E_RNA) where: Base-Base interactions energy: -587.874 where: short stacking energy: -262.689 Base-Backbone interact. energy: -0.994 local terms energy: -265.809317 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -77.266 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: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -832.138058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.138058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.138058 (E_RNA) where: Base-Base interactions energy: -582.140 where: short stacking energy: -252.101 Base-Backbone interact. energy: -0.110 local terms energy: -249.888306 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -802.161611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.161611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.161611 (E_RNA) where: Base-Base interactions energy: -547.749 where: short stacking energy: -221.764 Base-Backbone interact. energy: -0.885 local terms energy: -253.527593 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -73.024 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -715.998707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.998707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.998707 (E_RNA) where: Base-Base interactions energy: -459.614 where: short stacking energy: -216.314 Base-Backbone interact. energy: -1.672 local terms energy: -254.712876 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -71.575 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -662.132864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.132864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.132864 (E_RNA) where: Base-Base interactions energy: -453.976 where: short stacking energy: -203.534 Base-Backbone interact. energy: -0.352 local terms energy: -207.805164 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -62.076 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -670.675790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.675790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.675790 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -186.939 Base-Backbone interact. energy: 1.448 local terms energy: -222.535018 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -56.409 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: 313 Temperature: 1.300000 Total energy: -508.480613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.480613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.480613 (E_RNA) where: Base-Base interactions energy: -319.826 where: short stacking energy: -130.734 Base-Backbone interact. energy: 3.444 local terms energy: -192.098181 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -42.707 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -199.333703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.333703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.333703 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -54.160 Base-Backbone interact. energy: -1.307 local terms energy: -136.736560 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: 3.811 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: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -890.802704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.802704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.802704 (E_RNA) where: Base-Base interactions energy: -616.287 where: short stacking energy: -265.150 Base-Backbone interact. energy: -0.168 local terms energy: -274.347804 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -80.164 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -898.818945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.818945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.818945 (E_RNA) where: Base-Base interactions energy: -636.036 where: short stacking energy: -244.892 Base-Backbone interact. energy: -0.205 local terms energy: -262.578730 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -83.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -854.612738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.612738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.612738 (E_RNA) where: Base-Base interactions energy: -599.045 where: short stacking energy: -250.833 Base-Backbone interact. energy: -1.149 local terms energy: -254.418467 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -76.071 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -828.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.739352 (E_RNA) where: Base-Base interactions energy: -569.064 where: short stacking energy: -245.803 Base-Backbone interact. energy: -0.300 local terms energy: -259.375250 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -71.792 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: 314 Temperature: 1.100000 Total energy: -799.063614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.063614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.063614 (E_RNA) where: Base-Base interactions energy: -547.183 where: short stacking energy: -232.233 Base-Backbone interact. energy: -0.335 local terms energy: -251.545596 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -72.036 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -741.813343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.813343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.813343 (E_RNA) where: Base-Base interactions energy: -509.057 where: short stacking energy: -227.752 Base-Backbone interact. energy: -2.167 local terms energy: -230.589568 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -676.424345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.424345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.424345 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -195.825 Base-Backbone interact. energy: 0.401 local terms energy: -227.700404 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -62.471 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -659.375229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.375229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.375229 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -182.579 Base-Backbone interact. energy: 0.472 local terms energy: -234.203007 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -54.275 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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -490.314579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.314579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.314579 (E_RNA) where: Base-Base interactions energy: -299.755 where: short stacking energy: -140.048 Base-Backbone interact. energy: -0.831 local terms energy: -189.728595 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -261.929821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.929821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.929821 (E_RNA) where: Base-Base interactions energy: -129.852 where: short stacking energy: -65.928 Base-Backbone interact. energy: -0.325 local terms energy: -131.752668 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -1.001 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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -892.254494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.254494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.254494 (E_RNA) where: Base-Base interactions energy: -611.917 where: short stacking energy: -260.744 Base-Backbone interact. energy: -0.237 local terms energy: -280.100403 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -82.560 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -894.728402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.728402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.728402 (E_RNA) where: Base-Base interactions energy: -621.707 where: short stacking energy: -249.982 Base-Backbone interact. energy: -0.557 local terms energy: -272.464291 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -75.046 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -852.459958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.459958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.459958 (E_RNA) where: Base-Base interactions energy: -583.445 where: short stacking energy: -243.717 Base-Backbone interact. energy: -0.412 local terms energy: -268.603228 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -68.608 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -815.994502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.994502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.994502 (E_RNA) where: Base-Base interactions energy: -552.773 where: short stacking energy: -234.510 Base-Backbone interact. energy: -0.282 local terms energy: -262.939504 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -76.253 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -786.650977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.650977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.650977 (E_RNA) where: Base-Base interactions energy: -546.754 where: short stacking energy: -230.258 Base-Backbone interact. energy: -1.098 local terms energy: -238.799543 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -63.855 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -692.144863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.144863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.144863 (E_RNA) where: Base-Base interactions energy: -455.460 where: short stacking energy: -201.175 Base-Backbone interact. energy: -0.723 local terms energy: -235.961787 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -714.646669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.646669 (E_RNA) where: Base-Base interactions energy: -452.225 where: short stacking energy: -192.033 Base-Backbone interact. energy: 0.744 local terms energy: -263.166012 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -629.948444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.948444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.948444 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -184.300 Base-Backbone interact. energy: -0.429 local terms energy: -216.234649 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -494.261654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.261654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.261654 (E_RNA) where: Base-Base interactions energy: -315.598 where: short stacking energy: -158.114 Base-Backbone interact. energy: 3.183 local terms energy: -181.846358 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -214.427776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.427776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.427776 (E_RNA) where: Base-Base interactions energy: -71.358 where: short stacking energy: -60.749 Base-Backbone interact. energy: 2.235 local terms energy: -145.305292 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: 5.691 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -903.011362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.011362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.011362 (E_RNA) where: Base-Base interactions energy: -616.398 where: short stacking energy: -258.804 Base-Backbone interact. energy: -0.638 local terms energy: -285.975472 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -76.717 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -887.178060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.178060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.178060 (E_RNA) where: Base-Base interactions energy: -622.552 where: short stacking energy: -271.781 Base-Backbone interact. energy: 0.114 local terms energy: -264.739409 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -83.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -827.866593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.866593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.866593 (E_RNA) where: Base-Base interactions energy: -561.811 where: short stacking energy: -236.139 Base-Backbone interact. energy: 0.161 local terms energy: -266.216275 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -75.069 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -829.293717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.293717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.293717 (E_RNA) where: Base-Base interactions energy: -580.103 where: short stacking energy: -237.899 Base-Backbone interact. energy: -0.432 local terms energy: -248.759130 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -717.597029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.597029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.597029 (E_RNA) where: Base-Base interactions energy: -470.095 where: short stacking energy: -212.180 Base-Backbone interact. energy: 0.149 local terms energy: -247.650331 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -62.952 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -738.876749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.876749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.876749 (E_RNA) where: Base-Base interactions energy: -505.713 where: short stacking energy: -215.507 Base-Backbone interact. energy: -0.290 local terms energy: -232.874202 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -684.302693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.302693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.302693 (E_RNA) where: Base-Base interactions energy: -451.633 where: short stacking energy: -190.849 Base-Backbone interact. energy: 1.153 local terms energy: -233.822926 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -56.493 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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -578.926389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926389 (E_RNA) where: Base-Base interactions energy: -374.878 where: short stacking energy: -150.377 Base-Backbone interact. energy: -2.061 local terms energy: -201.987036 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -39.221 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -475.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.767872 (E_RNA) where: Base-Base interactions energy: -289.325 where: short stacking energy: -136.718 Base-Backbone interact. energy: -1.077 local terms energy: -185.366253 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -31.712 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: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -213.658386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.658386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.658386 (E_RNA) where: Base-Base interactions energy: -73.052 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.574 local terms energy: -140.032440 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: 5.913 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -892.733944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.733944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.733944 (E_RNA) where: Base-Base interactions energy: -635.050 where: short stacking energy: -254.338 Base-Backbone interact. energy: -0.199 local terms energy: -257.485426 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -75.499 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -862.159374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.159374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.159374 (E_RNA) where: Base-Base interactions energy: -587.235 where: short stacking energy: -244.242 Base-Backbone interact. energy: -1.118 local terms energy: -273.805773 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -71.507 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -863.090096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.090096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.090096 (E_RNA) where: Base-Base interactions energy: -597.270 where: short stacking energy: -250.395 Base-Backbone interact. energy: -0.920 local terms energy: -264.899954 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -45.006 tors. eta vs tors. theta energy: -83.892 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -793.093482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.093482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.093482 (E_RNA) where: Base-Base interactions energy: -537.604 where: short stacking energy: -229.090 Base-Backbone interact. energy: -0.260 local terms energy: -255.229841 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -70.646 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: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -697.588279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.588279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.588279 (E_RNA) where: Base-Base interactions energy: -478.920 where: short stacking energy: -205.830 Base-Backbone interact. energy: -1.759 local terms energy: -216.909886 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -62.316 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -738.067983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.067983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.067983 (E_RNA) where: Base-Base interactions energy: -497.696 where: short stacking energy: -216.371 Base-Backbone interact. energy: 1.502 local terms energy: -241.873656 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -70.854 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -686.773392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.773392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.773392 (E_RNA) where: Base-Base interactions energy: -463.539 where: short stacking energy: -203.170 Base-Backbone interact. energy: 1.098 local terms energy: -224.332689 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -603.598774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.598774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598774 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.675 local terms energy: -202.030553 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -455.297408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.297408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297408 (E_RNA) where: Base-Base interactions energy: -271.211 where: short stacking energy: -120.269 Base-Backbone interact. energy: -0.079 local terms energy: -184.007295 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -23.285 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: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -216.014005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.014005 (E_RNA) where: Base-Base interactions energy: -83.618 where: short stacking energy: -69.502 Base-Backbone interact. energy: 1.482 local terms energy: -133.877269 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -2.229 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -909.308105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.308105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.308105 (E_RNA) where: Base-Base interactions energy: -646.852 where: short stacking energy: -267.389 Base-Backbone interact. energy: 0.264 local terms energy: -262.720295 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -75.783 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -857.576527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.576527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.576527 (E_RNA) where: Base-Base interactions energy: -592.450 where: short stacking energy: -249.081 Base-Backbone interact. energy: -0.521 local terms energy: -264.605077 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -73.088 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -868.871906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.871906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.871906 (E_RNA) where: Base-Base interactions energy: -597.330 where: short stacking energy: -254.352 Base-Backbone interact. energy: 0.334 local terms energy: -271.875980 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -76.807 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -822.451157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.451157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.451157 (E_RNA) where: Base-Base interactions energy: -566.668 where: short stacking energy: -236.652 Base-Backbone interact. energy: -0.300 local terms energy: -255.483067 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -782.646960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.646960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.646960 (E_RNA) where: Base-Base interactions energy: -529.234 where: short stacking energy: -220.804 Base-Backbone interact. energy: -0.714 local terms energy: -252.699004 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -706.663776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.663776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.663776 (E_RNA) where: Base-Base interactions energy: -481.717 where: short stacking energy: -206.406 Base-Backbone interact. energy: -0.904 local terms energy: -224.042862 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -60.730 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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -686.307792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.307792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.307792 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -195.224 Base-Backbone interact. energy: -0.998 local terms energy: -248.915064 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -66.270 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -594.005112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005112 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.147 local terms energy: -220.989294 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -47.251 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -487.030570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.030570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030570 (E_RNA) where: Base-Base interactions energy: -312.311 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.948 local terms energy: -173.771220 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -212.283906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.283906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.283906 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -43.267 Base-Backbone interact. energy: 1.059 local terms energy: -136.509289 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: 10.314 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -903.622072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.622072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.622072 (E_RNA) where: Base-Base interactions energy: -645.707 where: short stacking energy: -253.472 Base-Backbone interact. energy: -1.017 local terms energy: -256.897698 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -886.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.217020 (E_RNA) where: Base-Base interactions energy: -607.551 where: short stacking energy: -252.702 Base-Backbone interact. energy: -1.021 local terms energy: -277.645260 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -79.401 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -848.808605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.808605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.808605 (E_RNA) where: Base-Base interactions energy: -585.352 where: short stacking energy: -252.590 Base-Backbone interact. energy: -1.252 local terms energy: -262.205340 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -77.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -792.661346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.661346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.661346 (E_RNA) where: Base-Base interactions energy: -546.634 where: short stacking energy: -249.867 Base-Backbone interact. energy: -0.163 local terms energy: -245.863990 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -81.211 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -773.680113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.680113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.680113 (E_RNA) where: Base-Base interactions energy: -523.266 where: short stacking energy: -232.842 Base-Backbone interact. energy: -0.280 local terms energy: -250.134659 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -70.913 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -695.829086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.829086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.829086 (E_RNA) where: Base-Base interactions energy: -479.589 where: short stacking energy: -209.740 Base-Backbone interact. energy: 0.419 local terms energy: -216.658887 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -685.604510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.604510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.604510 (E_RNA) where: Base-Base interactions energy: -449.764 where: short stacking energy: -184.870 Base-Backbone interact. energy: -0.642 local terms energy: -235.198836 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -65.644 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -576.192032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192032 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.189 local terms energy: -197.139228 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -468.370081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.370081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.370081 (E_RNA) where: Base-Base interactions energy: -288.318 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.699 local terms energy: -179.353156 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -29.138 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -235.075842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.075842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.075842 (E_RNA) where: Base-Base interactions energy: -110.732 where: short stacking energy: -64.283 Base-Backbone interact. energy: -1.369 local terms energy: -122.974596 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: 8.966 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -894.753902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.753902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.753902 (E_RNA) where: Base-Base interactions energy: -608.675 where: short stacking energy: -262.886 Base-Backbone interact. energy: -0.298 local terms energy: -285.780565 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -85.668 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -893.522467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.522467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.522467 (E_RNA) where: Base-Base interactions energy: -617.417 where: short stacking energy: -242.390 Base-Backbone interact. energy: -0.046 local terms energy: -276.059087 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -77.135 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -832.315766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.315766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.315766 (E_RNA) where: Base-Base interactions energy: -583.744 where: short stacking energy: -240.656 Base-Backbone interact. energy: 0.153 local terms energy: -248.724890 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -64.099 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: 320 Temperature: 1.050000 Total energy: -793.309866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.309866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.309866 (E_RNA) where: Base-Base interactions energy: -537.160 where: short stacking energy: -249.634 Base-Backbone interact. energy: -0.239 local terms energy: -255.911519 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -795.244523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.244523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.244523 (E_RNA) where: Base-Base interactions energy: -536.214 where: short stacking energy: -227.444 Base-Backbone interact. energy: -0.229 local terms energy: -258.800801 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -689.076769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.076769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.076769 (E_RNA) where: Base-Base interactions energy: -472.652 where: short stacking energy: -210.533 Base-Backbone interact. energy: -0.068 local terms energy: -216.356626 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -690.711418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.711418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.711418 (E_RNA) where: Base-Base interactions energy: -469.226 where: short stacking energy: -217.799 Base-Backbone interact. energy: 0.700 local terms energy: -222.185979 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -72.371 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -597.886744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886744 (E_RNA) where: Base-Base interactions energy: -370.057 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.270 local terms energy: -227.560080 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -451.299028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.299028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.299028 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.512 local terms energy: -184.435788 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -30.586 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -223.075501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.075501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.075501 (E_RNA) where: Base-Base interactions energy: -65.870 where: short stacking energy: -46.754 Base-Backbone interact. energy: -4.303 local terms energy: -152.903034 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: 13.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -896.319949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.319949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.319949 (E_RNA) where: Base-Base interactions energy: -621.453 where: short stacking energy: -267.365 Base-Backbone interact. energy: -0.149 local terms energy: -274.717766 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -87.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -889.369971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.369971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.369971 (E_RNA) where: Base-Base interactions energy: -633.979 where: short stacking energy: -262.722 Base-Backbone interact. energy: -1.777 local terms energy: -253.614250 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -849.189322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.189322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.189322 (E_RNA) where: Base-Base interactions energy: -586.071 where: short stacking energy: -249.519 Base-Backbone interact. energy: 1.802 local terms energy: -264.920084 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -806.355092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.355092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.355092 (E_RNA) where: Base-Base interactions energy: -549.832 where: short stacking energy: -241.112 Base-Backbone interact. energy: -1.314 local terms energy: -255.209284 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -68.931 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -806.287248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.287248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.287248 (E_RNA) where: Base-Base interactions energy: -553.923 where: short stacking energy: -222.182 Base-Backbone interact. energy: -1.586 local terms energy: -250.778169 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -75.298 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -632.552481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.552481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.552481 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -185.860 Base-Backbone interact. energy: -0.364 local terms energy: -222.281982 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -52.954 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -696.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.709476 (E_RNA) where: Base-Base interactions energy: -475.946 where: short stacking energy: -208.209 Base-Backbone interact. energy: -0.070 local terms energy: -220.693245 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -67.125 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -608.832411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832411 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.461 local terms energy: -194.239495 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -39.449 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -442.015145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.015145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.015145 (E_RNA) where: Base-Base interactions energy: -264.400 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.422 local terms energy: -177.193649 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -206.367909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.367909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.367909 (E_RNA) where: Base-Base interactions energy: -64.178 where: short stacking energy: -60.592 Base-Backbone interact. energy: -0.845 local terms energy: -141.345674 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: 0.890 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -903.152920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.152920 (E_RNA) where: Base-Base interactions energy: -630.330 where: short stacking energy: -264.689 Base-Backbone interact. energy: -0.196 local terms energy: -272.627099 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -81.276 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -871.927839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.927839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.927839 (E_RNA) where: Base-Base interactions energy: -611.778 where: short stacking energy: -244.624 Base-Backbone interact. energy: -0.623 local terms energy: -259.526112 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -75.839 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: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -845.732207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.732207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.732207 (E_RNA) where: Base-Base interactions energy: -570.452 where: short stacking energy: -252.737 Base-Backbone interact. energy: -0.811 local terms energy: -274.469366 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -82.338 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -780.095987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.095987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.095987 (E_RNA) where: Base-Base interactions energy: -541.643 where: short stacking energy: -233.769 Base-Backbone interact. energy: -1.563 local terms energy: -236.890558 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -825.730537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.730537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.730537 (E_RNA) where: Base-Base interactions energy: -582.069 where: short stacking energy: -230.287 Base-Backbone interact. energy: 1.710 local terms energy: -245.371661 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -620.098510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.098510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.098510 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -179.758 Base-Backbone interact. energy: 2.373 local terms energy: -207.975166 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -52.789 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -711.653221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.653221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.653221 (E_RNA) where: Base-Base interactions energy: -468.188 where: short stacking energy: -205.233 Base-Backbone interact. energy: -1.105 local terms energy: -242.360453 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -63.146 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -587.998355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998355 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -168.972 Base-Backbone interact. energy: 2.349 local terms energy: -191.012911 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -42.912 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -502.037881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.037881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037881 (E_RNA) where: Base-Base interactions energy: -325.444 where: short stacking energy: -144.815 Base-Backbone interact. energy: 1.202 local terms energy: -177.795139 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -217.127189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.127189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.127189 (E_RNA) where: Base-Base interactions energy: -72.888 where: short stacking energy: -61.473 Base-Backbone interact. energy: -1.138 local terms energy: -143.101700 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: 6.631 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -889.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.602007 (E_RNA) where: Base-Base interactions energy: -601.901 where: short stacking energy: -253.412 Base-Backbone interact. energy: -0.512 local terms energy: -287.189066 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -81.819 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -893.043261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.043261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.043261 (E_RNA) where: Base-Base interactions energy: -627.843 where: short stacking energy: -251.800 Base-Backbone interact. energy: -0.831 local terms energy: -264.368938 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -76.963 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -856.549968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.549968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.549968 (E_RNA) where: Base-Base interactions energy: -591.441 where: short stacking energy: -249.605 Base-Backbone interact. energy: -1.103 local terms energy: -264.005857 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -73.820 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -828.581396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.581396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.581396 (E_RNA) where: Base-Base interactions energy: -576.858 where: short stacking energy: -240.147 Base-Backbone interact. energy: -0.306 local terms energy: -251.417021 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -783.738210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.738210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.738210 (E_RNA) where: Base-Base interactions energy: -534.447 where: short stacking energy: -229.444 Base-Backbone interact. energy: -2.263 local terms energy: -247.028128 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -68.537 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -692.701546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.701546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.701546 (E_RNA) where: Base-Base interactions energy: -470.244 where: short stacking energy: -207.207 Base-Backbone interact. energy: -0.238 local terms energy: -222.218707 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -615.136175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.136175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.136175 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -183.082 Base-Backbone interact. energy: -0.555 local terms energy: -215.165656 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -53.616 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -619.485580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.485580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.485580 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -189.423 Base-Backbone interact. energy: -1.243 local terms energy: -202.953330 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -54.400 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: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -474.686366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.686366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686366 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -131.864 Base-Backbone interact. energy: 0.696 local terms energy: -170.986960 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -21.404 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -219.719702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.719702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.719702 (E_RNA) where: Base-Base interactions energy: -72.131 where: short stacking energy: -60.156 Base-Backbone interact. energy: -1.039 local terms energy: -146.549705 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -3.149 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -931.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.149362 (E_RNA) where: Base-Base interactions energy: -658.785 where: short stacking energy: -266.235 Base-Backbone interact. energy: 0.218 local terms energy: -272.582817 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -81.686 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -879.383567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.383567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.383567 (E_RNA) where: Base-Base interactions energy: -596.171 where: short stacking energy: -239.242 Base-Backbone interact. energy: 0.187 local terms energy: -283.399237 where: bonds (distance) C4'-P energy: -58.709 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -837.165167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.165167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.165167 (E_RNA) where: Base-Base interactions energy: -581.813 where: short stacking energy: -235.756 Base-Backbone interact. energy: -1.232 local terms energy: -254.120332 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -66.522 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: 324 Temperature: 1.050000 Total energy: -835.350756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.350756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.350756 (E_RNA) where: Base-Base interactions energy: -560.500 where: short stacking energy: -247.877 Base-Backbone interact. energy: -0.769 local terms energy: -274.081884 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -78.280 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -776.248774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.248774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.248774 (E_RNA) where: Base-Base interactions energy: -532.668 where: short stacking energy: -225.228 Base-Backbone interact. energy: -0.079 local terms energy: -243.501762 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -717.339800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.339800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.339800 (E_RNA) where: Base-Base interactions energy: -470.433 where: short stacking energy: -212.417 Base-Backbone interact. energy: -0.919 local terms energy: -245.987986 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -71.211 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -610.908628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908628 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.470 local terms energy: -219.542409 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -48.413 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: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -566.403944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.403944 (E_RNA) where: Base-Base interactions energy: -366.210 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.263 local terms energy: -199.930900 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -509.208780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.208780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208780 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -143.028 Base-Backbone interact. energy: -2.127 local terms energy: -180.109504 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -33.680 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -224.850908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.850908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.850908 (E_RNA) where: Base-Base interactions energy: -76.997 where: short stacking energy: -76.102 Base-Backbone interact. energy: 1.526 local terms energy: -149.380065 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -2.602 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -927.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.359342 (E_RNA) where: Base-Base interactions energy: -644.414 where: short stacking energy: -261.771 Base-Backbone interact. energy: -1.550 local terms energy: -281.395185 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -85.704 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -862.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.560962 (E_RNA) where: Base-Base interactions energy: -600.378 where: short stacking energy: -249.539 Base-Backbone interact. energy: -0.701 local terms energy: -261.481550 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -79.781 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -842.648711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.648711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.648711 (E_RNA) where: Base-Base interactions energy: -584.451 where: short stacking energy: -240.137 Base-Backbone interact. energy: -2.340 local terms energy: -255.857702 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -72.231 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -844.164713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.164713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.164713 (E_RNA) where: Base-Base interactions energy: -581.913 where: short stacking energy: -245.790 Base-Backbone interact. energy: -0.734 local terms energy: -261.517141 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -77.240 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -763.356622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.356622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.356622 (E_RNA) where: Base-Base interactions energy: -514.902 where: short stacking energy: -233.837 Base-Backbone interact. energy: -0.471 local terms energy: -247.984102 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -68.861 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -713.242525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.242525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.242525 (E_RNA) where: Base-Base interactions energy: -472.258 where: short stacking energy: -196.343 Base-Backbone interact. energy: 0.469 local terms energy: -241.453820 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -65.129 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -630.841000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.841000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.841000 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.437 local terms energy: -215.891780 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -51.790 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -569.667705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.667705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667705 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -151.630 Base-Backbone interact. energy: 0.058 local terms energy: -193.505518 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -44.923 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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -534.424467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.424467 (E_RNA) where: Base-Base interactions energy: -333.212 where: short stacking energy: -174.157 Base-Backbone interact. energy: -1.240 local terms energy: -199.971796 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -49.006 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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -219.252033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.252033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.252033 (E_RNA) where: Base-Base interactions energy: -68.074 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.588 local terms energy: -150.590224 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -1.100 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -910.128627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.128627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.128627 (E_RNA) where: Base-Base interactions energy: -636.629 where: short stacking energy: -255.660 Base-Backbone interact. energy: -0.867 local terms energy: -272.632458 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -81.570 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -865.428967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.428967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.428967 (E_RNA) where: Base-Base interactions energy: -605.186 where: short stacking energy: -256.191 Base-Backbone interact. energy: -0.202 local terms energy: -260.041532 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -83.074 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -869.903514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.903514 (E_RNA) where: Base-Base interactions energy: -592.994 where: short stacking energy: -262.450 Base-Backbone interact. energy: -0.154 local terms energy: -276.755789 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -85.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -808.936131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.936131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.936131 (E_RNA) where: Base-Base interactions energy: -571.611 where: short stacking energy: -230.590 Base-Backbone interact. energy: -1.123 local terms energy: -236.202892 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -71.982 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -755.228624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.228624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.228624 (E_RNA) where: Base-Base interactions energy: -517.926 where: short stacking energy: -233.986 Base-Backbone interact. energy: 1.542 local terms energy: -238.844761 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -70.524 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -725.009794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009794 (E_RNA) where: Base-Base interactions energy: -488.790 where: short stacking energy: -213.234 Base-Backbone interact. energy: -0.154 local terms energy: -236.066191 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -69.884 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -602.056632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.056632 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -168.744 Base-Backbone interact. energy: -1.191 local terms energy: -204.882830 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -43.986 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -555.302938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302938 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.473 local terms energy: -190.561715 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -44.969 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -517.380973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.380973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.380973 (E_RNA) where: Base-Base interactions energy: -303.967 where: short stacking energy: -143.520 Base-Backbone interact. energy: -1.054 local terms energy: -212.359725 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -44.455 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -204.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.558196 (E_RNA) where: Base-Base interactions energy: -59.187 where: short stacking energy: -47.952 Base-Backbone interact. energy: -1.056 local terms energy: -144.314405 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -16.938 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -908.573119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.573119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.573119 (E_RNA) where: Base-Base interactions energy: -624.136 where: short stacking energy: -256.236 Base-Backbone interact. energy: -0.790 local terms energy: -283.647220 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -81.551 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -862.988590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.988590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.988590 (E_RNA) where: Base-Base interactions energy: -602.994 where: short stacking energy: -259.685 Base-Backbone interact. energy: -0.896 local terms energy: -259.098407 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -81.028 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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -869.463501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.463501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.463501 (E_RNA) where: Base-Base interactions energy: -587.396 where: short stacking energy: -270.516 Base-Backbone interact. energy: -0.136 local terms energy: -281.931204 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -86.330 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -819.264799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.264799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.264799 (E_RNA) where: Base-Base interactions energy: -572.669 where: short stacking energy: -236.946 Base-Backbone interact. energy: -0.423 local terms energy: -246.172435 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -81.150 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -760.831787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.831787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.831787 (E_RNA) where: Base-Base interactions energy: -510.234 where: short stacking energy: -221.302 Base-Backbone interact. energy: -1.759 local terms energy: -248.839064 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -727.330845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.330845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.330845 (E_RNA) where: Base-Base interactions energy: -494.911 where: short stacking energy: -209.570 Base-Backbone interact. energy: -0.344 local terms energy: -232.075852 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -564.676776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676776 (E_RNA) where: Base-Base interactions energy: -349.013 where: short stacking energy: -173.092 Base-Backbone interact. energy: -1.302 local terms energy: -214.361655 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -554.600353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.600353 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -146.270 Base-Backbone interact. energy: -1.280 local terms energy: -195.344206 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -480.600498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.600498 (E_RNA) where: Base-Base interactions energy: -294.278 where: short stacking energy: -121.735 Base-Backbone interact. energy: -1.280 local terms energy: -185.042839 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -21.949 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -213.122417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.122417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.122417 (E_RNA) where: Base-Base interactions energy: -66.548 where: short stacking energy: -53.655 Base-Backbone interact. energy: -1.897 local terms energy: -144.677461 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: 0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -916.072913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.072913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.072913 (E_RNA) where: Base-Base interactions energy: -639.566 where: short stacking energy: -267.826 Base-Backbone interact. energy: 0.088 local terms energy: -276.595641 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -81.946 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -895.338179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.338179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.338179 (E_RNA) where: Base-Base interactions energy: -618.513 where: short stacking energy: -268.687 Base-Backbone interact. energy: -0.303 local terms energy: -276.522520 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -89.139 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -847.133420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.133420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.133420 (E_RNA) where: Base-Base interactions energy: -580.537 where: short stacking energy: -238.436 Base-Backbone interact. energy: -1.032 local terms energy: -265.564228 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -76.890 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -839.970212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.970212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.970212 (E_RNA) where: Base-Base interactions energy: -589.501 where: short stacking energy: -244.903 Base-Backbone interact. energy: 0.591 local terms energy: -251.061004 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -72.230 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -773.320484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.320484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.320484 (E_RNA) where: Base-Base interactions energy: -520.642 where: short stacking energy: -241.258 Base-Backbone interact. energy: 0.185 local terms energy: -252.863551 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -729.924742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.924742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.924742 (E_RNA) where: Base-Base interactions energy: -484.464 where: short stacking energy: -220.663 Base-Backbone interact. energy: 0.485 local terms energy: -245.945507 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -75.030 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -552.464257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.464257 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.068 local terms energy: -198.428258 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -37.834 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.330319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330319 (E_RNA) where: Base-Base interactions energy: -346.649 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.529 local terms energy: -205.152731 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -24.466 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -515.961346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961346 (E_RNA) where: Base-Base interactions energy: -324.478 where: short stacking energy: -146.261 Base-Backbone interact. energy: -1.501 local terms energy: -189.982311 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -42.991 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: 328 Temperature: 1.350000 Total energy: -203.854082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.854082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.854082 (E_RNA) where: Base-Base interactions energy: -49.508 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.791 local terms energy: -153.555315 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -6.678 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -928.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.849585 (E_RNA) where: Base-Base interactions energy: -650.611 where: short stacking energy: -265.447 Base-Backbone interact. energy: -0.798 local terms energy: -277.440287 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -85.377 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -859.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.298003 (E_RNA) where: Base-Base interactions energy: -603.661 where: short stacking energy: -261.386 Base-Backbone interact. energy: -0.977 local terms energy: -254.660212 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -79.196 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: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -882.487912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.487912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.487912 (E_RNA) where: Base-Base interactions energy: -602.832 where: short stacking energy: -267.687 Base-Backbone interact. energy: -0.523 local terms energy: -279.132102 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -86.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -833.489410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.489410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.489410 (E_RNA) where: Base-Base interactions energy: -570.469 where: short stacking energy: -247.230 Base-Backbone interact. energy: -0.077 local terms energy: -262.943240 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -79.801 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -797.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.894760 (E_RNA) where: Base-Base interactions energy: -531.395 where: short stacking energy: -236.137 Base-Backbone interact. energy: -0.460 local terms energy: -266.039334 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -78.679 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -751.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.661474 (E_RNA) where: Base-Base interactions energy: -510.583 where: short stacking energy: -213.508 Base-Backbone interact. energy: -0.470 local terms energy: -240.608458 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -66.623 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -573.427522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427522 (E_RNA) where: Base-Base interactions energy: -362.023 where: short stacking energy: -166.071 Base-Backbone interact. energy: -2.558 local terms energy: -208.846792 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -547.130029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.130029 (E_RNA) where: Base-Base interactions energy: -346.364 where: short stacking energy: -142.560 Base-Backbone interact. energy: -1.511 local terms energy: -199.255079 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -42.476 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -508.215201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.215201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.215201 (E_RNA) where: Base-Base interactions energy: -326.435 where: short stacking energy: -139.003 Base-Backbone interact. energy: -0.731 local terms energy: -181.048703 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -32.899 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -204.695087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.695087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.695087 (E_RNA) where: Base-Base interactions energy: -68.989 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.047 local terms energy: -135.658977 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -926.895310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.895310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.895310 (E_RNA) where: Base-Base interactions energy: -643.040 where: short stacking energy: -265.875 Base-Backbone interact. energy: -0.343 local terms energy: -283.512651 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -86.444 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -864.237909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.237909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.237909 (E_RNA) where: Base-Base interactions energy: -589.995 where: short stacking energy: -255.970 Base-Backbone interact. energy: -0.698 local terms energy: -273.545414 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -84.362 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -856.626574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.626574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.626574 (E_RNA) where: Base-Base interactions energy: -581.972 where: short stacking energy: -250.101 Base-Backbone interact. energy: -0.178 local terms energy: -274.476699 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -835.023399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.023399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.023399 (E_RNA) where: Base-Base interactions energy: -571.483 where: short stacking energy: -243.582 Base-Backbone interact. energy: -0.553 local terms energy: -262.987429 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -80.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -760.530398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.530398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.530398 (E_RNA) where: Base-Base interactions energy: -522.486 where: short stacking energy: -220.698 Base-Backbone interact. energy: -0.901 local terms energy: -237.142719 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -70.840 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -760.908634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.908634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.908634 (E_RNA) where: Base-Base interactions energy: -503.705 where: short stacking energy: -213.709 Base-Backbone interact. energy: -0.073 local terms energy: -257.131091 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -79.704 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -586.387628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387628 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -168.028 Base-Backbone interact. energy: 1.555 local terms energy: -208.971936 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -35.945 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -542.411913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.411913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411913 (E_RNA) where: Base-Base interactions energy: -348.211 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.772 local terms energy: -193.428985 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -38.236 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -520.460293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.460293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.460293 (E_RNA) where: Base-Base interactions energy: -328.392 where: short stacking energy: -146.939 Base-Backbone interact. energy: -3.905 local terms energy: -188.163597 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -40.102 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -211.607609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.607609 (E_RNA) where: Base-Base interactions energy: -69.263 where: short stacking energy: -56.708 Base-Backbone interact. energy: 4.358 local terms energy: -146.702516 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -0.556 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -921.635500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.635500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.635500 (E_RNA) where: Base-Base interactions energy: -652.043 where: short stacking energy: -265.489 Base-Backbone interact. energy: -0.832 local terms energy: -268.759870 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -84.485 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -881.183681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.183681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.183681 (E_RNA) where: Base-Base interactions energy: -614.243 where: short stacking energy: -258.464 Base-Backbone interact. energy: -0.070 local terms energy: -266.870205 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -82.740 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -851.667723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.667723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.667723 (E_RNA) where: Base-Base interactions energy: -586.202 where: short stacking energy: -252.772 Base-Backbone interact. energy: -0.190 local terms energy: -265.275527 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -82.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -828.050950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.050950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.050950 (E_RNA) where: Base-Base interactions energy: -565.526 where: short stacking energy: -237.226 Base-Backbone interact. energy: -1.400 local terms energy: -261.125306 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -813.275700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.275700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.275700 (E_RNA) where: Base-Base interactions energy: -547.172 where: short stacking energy: -231.520 Base-Backbone interact. energy: -1.467 local terms energy: -264.636772 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -73.570 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -732.884731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.884731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.884731 (E_RNA) where: Base-Base interactions energy: -496.132 where: short stacking energy: -214.737 Base-Backbone interact. energy: 0.763 local terms energy: -237.515975 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -66.062 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -581.764311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.764311 (E_RNA) where: Base-Base interactions energy: -384.359 where: short stacking energy: -162.901 Base-Backbone interact. energy: 0.800 local terms energy: -198.205346 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -37.448 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -522.184439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184439 (E_RNA) where: Base-Base interactions energy: -317.772 where: short stacking energy: -148.719 Base-Backbone interact. energy: -1.860 local terms energy: -202.552394 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -28.235 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -566.216374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.216374 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -164.570 Base-Backbone interact. energy: -1.530 local terms energy: -193.040396 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -35.715 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -214.305452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.305452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.305452 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -45.418 Base-Backbone interact. energy: 1.143 local terms energy: -145.597862 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: 6.699 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -924.618288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.618288 (E_RNA) where: Base-Base interactions energy: -656.478 where: short stacking energy: -258.554 Base-Backbone interact. energy: -1.741 local terms energy: -266.399413 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -85.244 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -870.650677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.650677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.650677 (E_RNA) where: Base-Base interactions energy: -599.466 where: short stacking energy: -249.650 Base-Backbone interact. energy: -0.095 local terms energy: -271.090194 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -79.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -855.390916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.390916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.390916 (E_RNA) where: Base-Base interactions energy: -585.104 where: short stacking energy: -252.504 Base-Backbone interact. energy: 0.002 local terms energy: -270.288551 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -81.871 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -835.046342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.046342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.046342 (E_RNA) where: Base-Base interactions energy: -576.317 where: short stacking energy: -238.471 Base-Backbone interact. energy: 0.207 local terms energy: -258.936186 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -78.180 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: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -798.837413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.837413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.837413 (E_RNA) where: Base-Base interactions energy: -556.121 where: short stacking energy: -248.868 Base-Backbone interact. energy: -0.824 local terms energy: -241.892169 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -73.277 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: 332 Temperature: 1.150000 Total energy: -759.241355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.241355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.241355 (E_RNA) where: Base-Base interactions energy: -508.679 where: short stacking energy: -221.534 Base-Backbone interact. energy: 0.237 local terms energy: -250.799588 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -76.024 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -599.745912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.745912 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -170.739 Base-Backbone interact. energy: -1.697 local terms energy: -217.560772 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -46.981 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -542.929856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.929856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929856 (E_RNA) where: Base-Base interactions energy: -337.630 where: short stacking energy: -165.710 Base-Backbone interact. energy: 0.907 local terms energy: -206.207155 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -36.460 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -578.951975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951975 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.488 local terms energy: -208.203548 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -37.588 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -210.043166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.043166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.043166 (E_RNA) where: Base-Base interactions energy: -84.623 where: short stacking energy: -64.856 Base-Backbone interact. energy: 1.400 local terms energy: -126.819717 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: 10.943 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -930.651426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.651426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.651426 (E_RNA) where: Base-Base interactions energy: -663.918 where: short stacking energy: -266.093 Base-Backbone interact. energy: -0.224 local terms energy: -266.508941 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -85.236 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -869.188363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.188363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.188363 (E_RNA) where: Base-Base interactions energy: -601.440 where: short stacking energy: -258.713 Base-Backbone interact. energy: -0.448 local terms energy: -267.300952 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -77.458 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -849.341648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.341648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.341648 (E_RNA) where: Base-Base interactions energy: -577.097 where: short stacking energy: -245.224 Base-Backbone interact. energy: -0.730 local terms energy: -271.514642 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -78.274 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -836.789035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.789035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.789035 (E_RNA) where: Base-Base interactions energy: -567.308 where: short stacking energy: -227.853 Base-Backbone interact. energy: -0.297 local terms energy: -269.183424 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -74.553 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -790.354744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.354744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.354744 (E_RNA) where: Base-Base interactions energy: -549.333 where: short stacking energy: -225.835 Base-Backbone interact. energy: 2.966 local terms energy: -243.987625 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -765.104108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.104108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.104108 (E_RNA) where: Base-Base interactions energy: -520.199 where: short stacking energy: -232.420 Base-Backbone interact. energy: -0.153 local terms energy: -244.751870 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -76.671 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -601.595371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.595371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.595371 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -177.175 Base-Backbone interact. energy: -0.900 local terms energy: -208.038615 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -42.718 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -522.450921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.450921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450921 (E_RNA) where: Base-Base interactions energy: -319.116 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.212 local terms energy: -203.123154 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -32.976 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -511.225162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.225162 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -142.712 Base-Backbone interact. energy: 2.163 local terms energy: -187.892189 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -35.414 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -220.751124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.751124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.751124 (E_RNA) where: Base-Base interactions energy: -90.693 where: short stacking energy: -78.727 Base-Backbone interact. energy: -1.591 local terms energy: -128.466885 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -0.088 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -938.347947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.347947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.347947 (E_RNA) where: Base-Base interactions energy: -655.996 where: short stacking energy: -265.353 Base-Backbone interact. energy: -1.010 local terms energy: -281.341338 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -83.488 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -866.095646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.095646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.095646 (E_RNA) where: Base-Base interactions energy: -602.149 where: short stacking energy: -249.906 Base-Backbone interact. energy: -0.404 local terms energy: -263.543132 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -870.749590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.749590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.749590 (E_RNA) where: Base-Base interactions energy: -600.218 where: short stacking energy: -261.979 Base-Backbone interact. energy: -0.362 local terms energy: -270.169667 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -852.891335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.891335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.891335 (E_RNA) where: Base-Base interactions energy: -595.768 where: short stacking energy: -253.762 Base-Backbone interact. energy: -1.200 local terms energy: -255.924040 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -82.599 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -783.132134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.132134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.132134 (E_RNA) where: Base-Base interactions energy: -539.197 where: short stacking energy: -217.618 Base-Backbone interact. energy: 2.970 local terms energy: -246.905272 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -71.294 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: 334 Temperature: 1.150000 Total energy: -789.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.087142 (E_RNA) where: Base-Base interactions energy: -540.125 where: short stacking energy: -231.652 Base-Backbone interact. energy: -0.701 local terms energy: -248.260996 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -76.556 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -598.969767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969767 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.737 local terms energy: -212.807056 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -38.291 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -534.914261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.914261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.914261 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -152.518 Base-Backbone interact. energy: 0.623 local terms energy: -194.386136 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -33.205 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -466.477939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.477939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.477939 (E_RNA) where: Base-Base interactions energy: -283.677 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.317 local terms energy: -182.484153 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -35.404 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: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -211.389740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.389740 (E_RNA) where: Base-Base interactions energy: -93.320 where: short stacking energy: -43.537 Base-Backbone interact. energy: -0.051 local terms energy: -118.018770 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: 4.671 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -912.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.277676 (E_RNA) where: Base-Base interactions energy: -636.472 where: short stacking energy: -268.791 Base-Backbone interact. energy: -1.895 local terms energy: -273.911210 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -87.244 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: 335 Temperature: 0.950000 Total energy: -883.535895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.535895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.535895 (E_RNA) where: Base-Base interactions energy: -599.769 where: short stacking energy: -266.839 Base-Backbone interact. energy: -1.347 local terms energy: -282.420426 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -46.009 tors. eta vs tors. theta energy: -84.896 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -865.531251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.531251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.531251 (E_RNA) where: Base-Base interactions energy: -592.125 where: short stacking energy: -254.475 Base-Backbone interact. energy: -0.140 local terms energy: -273.266197 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -81.693 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -866.597987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.597987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.597987 (E_RNA) where: Base-Base interactions energy: -589.926 where: short stacking energy: -248.621 Base-Backbone interact. energy: -0.894 local terms energy: -275.778363 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -83.286 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -773.419908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.419908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.419908 (E_RNA) where: Base-Base interactions energy: -529.463 where: short stacking energy: -214.731 Base-Backbone interact. energy: 3.479 local terms energy: -247.435815 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -809.185427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.185427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.185427 (E_RNA) where: Base-Base interactions energy: -562.739 where: short stacking energy: -237.878 Base-Backbone interact. energy: -0.513 local terms energy: -245.932725 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -69.257 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -606.896907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.896907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896907 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -155.938 Base-Backbone interact. energy: 0.341 local terms energy: -210.990435 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -44.481 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -517.416057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.416057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416057 (E_RNA) where: Base-Base interactions energy: -326.259 where: short stacking energy: -140.240 Base-Backbone interact. energy: -1.590 local terms energy: -189.566192 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -31.699 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -418.701357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.701357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.701357 (E_RNA) where: Base-Base interactions energy: -239.713 where: short stacking energy: -119.590 Base-Backbone interact. energy: -1.100 local terms energy: -177.887854 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -216.529649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.529649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.529649 (E_RNA) where: Base-Base interactions energy: -69.293 where: short stacking energy: -47.728 Base-Backbone interact. energy: -0.562 local terms energy: -146.675374 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: 8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -892.614745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.614745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.614745 (E_RNA) where: Base-Base interactions energy: -610.139 where: short stacking energy: -265.573 Base-Backbone interact. energy: 0.605 local terms energy: -283.080744 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -86.058 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: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -913.032309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.032309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.032309 (E_RNA) where: Base-Base interactions energy: -641.013 where: short stacking energy: -249.487 Base-Backbone interact. energy: -0.634 local terms energy: -271.385728 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -82.831 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -852.878316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.878316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.878316 (E_RNA) where: Base-Base interactions energy: -580.664 where: short stacking energy: -245.302 Base-Backbone interact. energy: -0.383 local terms energy: -271.831405 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -80.070 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -855.181045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.181045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.181045 (E_RNA) where: Base-Base interactions energy: -596.233 where: short stacking energy: -249.338 Base-Backbone interact. energy: 0.101 local terms energy: -259.048572 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -82.522 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: 336 Temperature: 1.100000 Total energy: -813.880326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.880326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.880326 (E_RNA) where: Base-Base interactions energy: -559.147 where: short stacking energy: -237.323 Base-Backbone interact. energy: -0.908 local terms energy: -253.825231 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -75.244 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -761.027140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.027140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.027140 (E_RNA) where: Base-Base interactions energy: -518.926 where: short stacking energy: -209.598 Base-Backbone interact. energy: 1.914 local terms energy: -244.014935 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -68.647 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -599.806879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806879 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -169.348 Base-Backbone interact. energy: -1.211 local terms energy: -211.843156 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -42.462 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -483.801188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.801188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.801188 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -138.425 Base-Backbone interact. energy: 0.012 local terms energy: -178.102304 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -30.608 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: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -420.792577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.792577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.792577 (E_RNA) where: Base-Base interactions energy: -266.441 where: short stacking energy: -115.147 Base-Backbone interact. energy: 1.086 local terms energy: -155.437549 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -24.727 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -219.060872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.060872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.060872 (E_RNA) where: Base-Base interactions energy: -92.340 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.946 local terms energy: -125.775312 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: 8.440 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: 337 Temperature: 0.900000 Total energy: -880.733468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.733468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.733468 (E_RNA) where: Base-Base interactions energy: -614.287 where: short stacking energy: -266.481 Base-Backbone interact. energy: -0.750 local terms energy: -265.695919 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -78.543 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -907.557021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.557021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.557021 (E_RNA) where: Base-Base interactions energy: -645.659 where: short stacking energy: -264.093 Base-Backbone interact. energy: -2.104 local terms energy: -259.794073 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -85.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -835.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.575389 (E_RNA) where: Base-Base interactions energy: -572.564 where: short stacking energy: -240.812 Base-Backbone interact. energy: -1.441 local terms energy: -261.570649 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -79.865 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -852.097803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.097803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.097803 (E_RNA) where: Base-Base interactions energy: -575.285 where: short stacking energy: -257.823 Base-Backbone interact. energy: -0.754 local terms energy: -276.058703 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -85.263 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -790.565637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.565637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.565637 (E_RNA) where: Base-Base interactions energy: -537.749 where: short stacking energy: -225.532 Base-Backbone interact. energy: -0.669 local terms energy: -252.147900 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -759.033566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.033566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.033566 (E_RNA) where: Base-Base interactions energy: -507.731 where: short stacking energy: -206.881 Base-Backbone interact. energy: -1.694 local terms energy: -249.609037 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -65.385 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: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -609.208190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.208190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208190 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -165.079 Base-Backbone interact. energy: -3.521 local terms energy: -223.864656 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -47.018 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -473.770429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.770429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.770429 (E_RNA) where: Base-Base interactions energy: -290.774 where: short stacking energy: -152.732 Base-Backbone interact. energy: 2.665 local terms energy: -185.660940 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -29.539 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -506.832860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.832860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832860 (E_RNA) where: Base-Base interactions energy: -319.662 where: short stacking energy: -153.416 Base-Backbone interact. energy: -1.306 local terms energy: -185.864103 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.974 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -215.593692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.593692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.593692 (E_RNA) where: Base-Base interactions energy: -82.547 where: short stacking energy: -78.469 Base-Backbone interact. energy: 0.261 local terms energy: -133.307388 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 4.508 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -928.181746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.181746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.181746 (E_RNA) where: Base-Base interactions energy: -645.883 where: short stacking energy: -265.478 Base-Backbone interact. energy: -0.534 local terms energy: -281.764902 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -44.926 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -888.569258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.569258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.569258 (E_RNA) where: Base-Base interactions energy: -617.398 where: short stacking energy: -273.365 Base-Backbone interact. energy: -0.816 local terms energy: -270.355074 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -86.316 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: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -848.439302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.439302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.439302 (E_RNA) where: Base-Base interactions energy: -598.546 where: short stacking energy: -230.638 Base-Backbone interact. energy: -2.212 local terms energy: -247.680682 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -76.668 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -845.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.593041 (E_RNA) where: Base-Base interactions energy: -583.357 where: short stacking energy: -258.052 Base-Backbone interact. energy: -0.400 local terms energy: -261.836791 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -77.822 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -783.564759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.564759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.564759 (E_RNA) where: Base-Base interactions energy: -531.400 where: short stacking energy: -231.026 Base-Backbone interact. energy: 1.033 local terms energy: -253.198044 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -69.660 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -747.122359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.122359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.122359 (E_RNA) where: Base-Base interactions energy: -511.483 where: short stacking energy: -202.420 Base-Backbone interact. energy: -1.150 local terms energy: -234.489297 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -62.479 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -661.596834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.596834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.596834 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -185.612 Base-Backbone interact. energy: -0.904 local terms energy: -219.914784 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -54.885 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: 338 Temperature: 1.250000 Total energy: -450.158755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.158755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158755 (E_RNA) where: Base-Base interactions energy: -268.644 where: short stacking energy: -126.851 Base-Backbone interact. energy: 1.468 local terms energy: -182.981945 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -27.607 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -488.448798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.448798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.448798 (E_RNA) where: Base-Base interactions energy: -323.651 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.076 local terms energy: -164.722349 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -27.933 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -221.389572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.389572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.389572 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -55.896 Base-Backbone interact. energy: -0.717 local terms energy: -141.405055 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -29.362 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -914.144541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.144541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.144541 (E_RNA) where: Base-Base interactions energy: -638.375 where: short stacking energy: -242.981 Base-Backbone interact. energy: -1.061 local terms energy: -274.708956 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -81.897 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: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -892.852128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.852128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.852128 (E_RNA) where: Base-Base interactions energy: -604.704 where: short stacking energy: -265.793 Base-Backbone interact. energy: 0.295 local terms energy: -288.442823 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -88.092 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -830.448490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.448490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.448490 (E_RNA) where: Base-Base interactions energy: -578.347 where: short stacking energy: -240.547 Base-Backbone interact. energy: -0.001 local terms energy: -252.099827 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -73.707 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -849.242584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.242584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.242584 (E_RNA) where: Base-Base interactions energy: -584.552 where: short stacking energy: -250.195 Base-Backbone interact. energy: -0.169 local terms energy: -264.522333 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -79.720 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -795.279725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.279725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.279725 (E_RNA) where: Base-Base interactions energy: -558.356 where: short stacking energy: -230.135 Base-Backbone interact. energy: -1.295 local terms energy: -235.628676 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -68.390 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: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -741.636259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.636259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.636259 (E_RNA) where: Base-Base interactions energy: -526.876 where: short stacking energy: -228.606 Base-Backbone interact. energy: 0.344 local terms energy: -215.104566 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -60.732 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -633.234080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.234080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.234080 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.645 local terms energy: -213.502609 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -51.234 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -524.693148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693148 (E_RNA) where: Base-Base interactions energy: -329.110 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.739 local terms energy: -194.844363 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -39.733 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: 339 Temperature: 1.300000 Total energy: -464.985973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.985973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.985973 (E_RNA) where: Base-Base interactions energy: -285.481 where: short stacking energy: -130.040 Base-Backbone interact. energy: 1.428 local terms energy: -180.933190 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -26.622 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -229.855316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.855316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.855316 (E_RNA) where: Base-Base interactions energy: -80.977 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.090 local terms energy: -148.788697 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: 0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -910.729791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.729791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.729791 (E_RNA) where: Base-Base interactions energy: -622.206 where: short stacking energy: -281.153 Base-Backbone interact. energy: -0.756 local terms energy: -287.767788 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -90.804 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -900.736572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.736572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.736572 (E_RNA) where: Base-Base interactions energy: -641.555 where: short stacking energy: -259.741 Base-Backbone interact. energy: -1.743 local terms energy: -257.438632 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -78.491 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -857.330045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.330045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.330045 (E_RNA) where: Base-Base interactions energy: -586.926 where: short stacking energy: -254.562 Base-Backbone interact. energy: -0.008 local terms energy: -270.395782 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -810.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.868399 (E_RNA) where: Base-Base interactions energy: -554.035 where: short stacking energy: -233.253 Base-Backbone interact. energy: -0.004 local terms energy: -256.829188 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -70.130 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -777.110658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.110658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.110658 (E_RNA) where: Base-Base interactions energy: -521.340 where: short stacking energy: -228.227 Base-Backbone interact. energy: -0.673 local terms energy: -255.097858 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -75.151 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: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -798.296071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.296071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.296071 (E_RNA) where: Base-Base interactions energy: -555.927 where: short stacking energy: -229.143 Base-Backbone interact. energy: -0.889 local terms energy: -241.479568 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -74.694 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -577.904206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.904206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904206 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -170.640 Base-Backbone interact. energy: 0.648 local terms energy: -209.050377 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -46.961 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -505.604596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.604596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.604596 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.208 local terms energy: -181.090673 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -434.200853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.200853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.200853 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.063 local terms energy: -178.521606 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -16.252 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: 340 Temperature: 1.350000 Total energy: -222.919966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.919966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.919966 (E_RNA) where: Base-Base interactions energy: -76.107 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.687 local terms energy: -146.125398 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -909.548584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.548584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.548584 (E_RNA) where: Base-Base interactions energy: -618.782 where: short stacking energy: -278.355 Base-Backbone interact. energy: -0.077 local terms energy: -290.689490 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -88.380 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -890.457940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.457940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.457940 (E_RNA) where: Base-Base interactions energy: -636.421 where: short stacking energy: -247.042 Base-Backbone interact. energy: 0.240 local terms energy: -254.276434 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -77.603 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -859.420295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.420295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.420295 (E_RNA) where: Base-Base interactions energy: -600.634 where: short stacking energy: -248.451 Base-Backbone interact. energy: -1.267 local terms energy: -257.519576 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -77.493 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -825.921396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.921396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.921396 (E_RNA) where: Base-Base interactions energy: -562.202 where: short stacking energy: -241.443 Base-Backbone interact. energy: -0.400 local terms energy: -263.319421 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -811.762203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.762203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.762203 (E_RNA) where: Base-Base interactions energy: -570.797 where: short stacking energy: -241.192 Base-Backbone interact. energy: 1.958 local terms energy: -242.923174 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -77.645 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -784.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.104920 (E_RNA) where: Base-Base interactions energy: -541.123 where: short stacking energy: -223.515 Base-Backbone interact. energy: 1.651 local terms energy: -244.632711 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -73.040 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -583.717707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717707 (E_RNA) where: Base-Base interactions energy: -370.368 where: short stacking energy: -150.252 Base-Backbone interact. energy: -1.079 local terms energy: -212.270666 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -44.223 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -485.713845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.713845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.713845 (E_RNA) where: Base-Base interactions energy: -315.370 where: short stacking energy: -141.138 Base-Backbone interact. energy: 2.047 local terms energy: -172.390969 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -20.119 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: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -397.567461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.567461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.567461 (E_RNA) where: Base-Base interactions energy: -216.957 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.291 local terms energy: -180.319288 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -21.176 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -213.751945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.751945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.751945 (E_RNA) where: Base-Base interactions energy: -96.403 where: short stacking energy: -67.359 Base-Backbone interact. energy: -0.795 local terms energy: -116.553871 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: 11.326 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -898.658828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.658828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.658828 (E_RNA) where: Base-Base interactions energy: -618.474 where: short stacking energy: -273.361 Base-Backbone interact. energy: -0.248 local terms energy: -279.935883 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -85.385 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -900.873496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.873496 (E_RNA) where: Base-Base interactions energy: -622.335 where: short stacking energy: -249.622 Base-Backbone interact. energy: -0.401 local terms energy: -278.137367 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -83.749 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: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -867.520100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.520100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.520100 (E_RNA) where: Base-Base interactions energy: -595.649 where: short stacking energy: -255.679 Base-Backbone interact. energy: 1.078 local terms energy: -272.949851 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -814.648948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.648948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.648948 (E_RNA) where: Base-Base interactions energy: -558.234 where: short stacking energy: -229.034 Base-Backbone interact. energy: -0.180 local terms energy: -256.234331 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -73.672 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: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -831.621476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.621476 (E_RNA) where: Base-Base interactions energy: -566.494 where: short stacking energy: -253.686 Base-Backbone interact. energy: -0.729 local terms energy: -264.398451 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -83.401 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: 342 Temperature: 1.150000 Total energy: -791.322719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.322719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.322719 (E_RNA) where: Base-Base interactions energy: -545.744 where: short stacking energy: -229.626 Base-Backbone interact. energy: -0.590 local terms energy: -244.989125 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -69.680 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -610.697981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.697981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.697981 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.764 local terms energy: -211.373170 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -495.714038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.714038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.714038 (E_RNA) where: Base-Base interactions energy: -298.310 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.833 local terms energy: -196.570968 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -19.753 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -384.491675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.491675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.491675 (E_RNA) where: Base-Base interactions energy: -230.212 where: short stacking energy: -123.083 Base-Backbone interact. energy: 0.441 local terms energy: -154.720489 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -11.023 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: 342 Temperature: 1.350000 Total energy: -214.906559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.906559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.906559 (E_RNA) where: Base-Base interactions energy: -77.776 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.877 local terms energy: -136.254044 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: 14.578 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -900.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.279204 (E_RNA) where: Base-Base interactions energy: -614.134 where: short stacking energy: -272.125 Base-Backbone interact. energy: -0.144 local terms energy: -286.001434 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -85.855 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: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -896.938249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.938249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.938249 (E_RNA) where: Base-Base interactions energy: -605.712 where: short stacking energy: -261.308 Base-Backbone interact. energy: 0.988 local terms energy: -292.213513 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -82.477 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -882.978388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.978388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.978388 (E_RNA) where: Base-Base interactions energy: -610.807 where: short stacking energy: -250.341 Base-Backbone interact. energy: -0.690 local terms energy: -271.481226 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -81.821 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -825.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.834291 (E_RNA) where: Base-Base interactions energy: -567.008 where: short stacking energy: -232.867 Base-Backbone interact. energy: -1.510 local terms energy: -257.315572 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -76.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -810.522302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.522302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.522302 (E_RNA) where: Base-Base interactions energy: -560.787 where: short stacking energy: -231.628 Base-Backbone interact. energy: -0.068 local terms energy: -249.667870 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -70.056 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -756.970674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.970674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.970674 (E_RNA) where: Base-Base interactions energy: -519.226 where: short stacking energy: -219.477 Base-Backbone interact. energy: -0.988 local terms energy: -236.756897 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -70.213 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -611.848638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.848638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848638 (E_RNA) where: Base-Base interactions energy: -378.687 where: short stacking energy: -177.811 Base-Backbone interact. energy: -0.802 local terms energy: -232.359142 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -49.526 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -489.344993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344993 (E_RNA) where: Base-Base interactions energy: -314.113 where: short stacking energy: -130.224 Base-Backbone interact. energy: -0.185 local terms energy: -175.047580 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -27.747 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: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -441.469590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.469590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469590 (E_RNA) where: Base-Base interactions energy: -271.221 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.546 local terms energy: -169.702054 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -22.604 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -213.777989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777989 (E_RNA) where: Base-Base interactions energy: -87.097 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.291 local terms energy: -126.390241 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -3.447 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -894.166975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.166975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.166975 (E_RNA) where: Base-Base interactions energy: -616.921 where: short stacking energy: -269.170 Base-Backbone interact. energy: -0.379 local terms energy: -276.867232 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -84.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -872.346385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.346385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.346385 (E_RNA) where: Base-Base interactions energy: -593.182 where: short stacking energy: -263.940 Base-Backbone interact. energy: -0.558 local terms energy: -278.606530 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -84.393 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -864.788187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.788187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.788187 (E_RNA) where: Base-Base interactions energy: -599.294 where: short stacking energy: -249.527 Base-Backbone interact. energy: 0.902 local terms energy: -266.396728 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -77.723 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -844.846347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.846347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.846347 (E_RNA) where: Base-Base interactions energy: -581.363 where: short stacking energy: -252.580 Base-Backbone interact. energy: -0.810 local terms energy: -262.673514 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -83.308 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -754.209685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.209685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.209685 (E_RNA) where: Base-Base interactions energy: -510.644 where: short stacking energy: -218.830 Base-Backbone interact. energy: -0.409 local terms energy: -243.156698 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -58.227 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -790.212239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.212239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.212239 (E_RNA) where: Base-Base interactions energy: -550.747 where: short stacking energy: -233.931 Base-Backbone interact. energy: -0.271 local terms energy: -239.194439 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -72.729 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -600.569558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569558 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -183.897 Base-Backbone interact. energy: -0.735 local terms energy: -196.626580 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -45.885 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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -500.241459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.241459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241459 (E_RNA) where: Base-Base interactions energy: -313.193 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.049 local terms energy: -186.999378 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -403.093423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.093423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.093423 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -109.092 Base-Backbone interact. energy: 1.415 local terms energy: -171.389201 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -226.925090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925090 (E_RNA) where: Base-Base interactions energy: -79.497 where: short stacking energy: -75.396 Base-Backbone interact. energy: 0.133 local terms energy: -147.561083 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: 3.970 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -909.947181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.947181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.947181 (E_RNA) where: Base-Base interactions energy: -617.149 where: short stacking energy: -271.819 Base-Backbone interact. energy: -0.926 local terms energy: -291.872025 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -873.942401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.942401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.942401 (E_RNA) where: Base-Base interactions energy: -605.714 where: short stacking energy: -253.899 Base-Backbone interact. energy: -0.557 local terms energy: -267.671122 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -79.786 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -868.499987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.499987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.499987 (E_RNA) where: Base-Base interactions energy: -591.614 where: short stacking energy: -244.629 Base-Backbone interact. energy: -0.690 local terms energy: -276.196053 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -831.439255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.439255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.439255 (E_RNA) where: Base-Base interactions energy: -575.619 where: short stacking energy: -258.929 Base-Backbone interact. energy: -0.092 local terms energy: -255.728123 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -71.540 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -756.519861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.519861 (E_RNA) where: Base-Base interactions energy: -510.940 where: short stacking energy: -227.357 Base-Backbone interact. energy: -0.122 local terms energy: -245.458116 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -70.531 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -786.674906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.674906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.674906 (E_RNA) where: Base-Base interactions energy: -564.325 where: short stacking energy: -229.612 Base-Backbone interact. energy: -0.689 local terms energy: -221.660295 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -66.065 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -616.162377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.162377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162377 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -168.139 Base-Backbone interact. energy: -2.484 local terms energy: -216.345570 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -45.135 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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -532.509625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509625 (E_RNA) where: Base-Base interactions energy: -329.433 where: short stacking energy: -141.709 Base-Backbone interact. energy: 1.563 local terms energy: -204.639171 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -35.322 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -403.763867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.763867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.763867 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -106.467 Base-Backbone interact. energy: -2.540 local terms energy: -157.112304 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -17.215 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -210.419816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.419816 (E_RNA) where: Base-Base interactions energy: -74.717 where: short stacking energy: -62.359 Base-Backbone interact. energy: 0.687 local terms energy: -136.390592 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -15.584 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -898.982337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.982337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.982337 (E_RNA) where: Base-Base interactions energy: -614.099 where: short stacking energy: -280.451 Base-Backbone interact. energy: -0.013 local terms energy: -284.870613 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -86.835 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: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -859.373339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.373339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.373339 (E_RNA) where: Base-Base interactions energy: -574.567 where: short stacking energy: -242.188 Base-Backbone interact. energy: -0.588 local terms energy: -284.218688 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -835.356966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.356966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.356966 (E_RNA) where: Base-Base interactions energy: -567.224 where: short stacking energy: -244.286 Base-Backbone interact. energy: -0.087 local terms energy: -268.045965 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -842.303242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.303242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.303242 (E_RNA) where: Base-Base interactions energy: -566.604 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.810 local terms energy: -274.889522 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -76.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -806.594495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.594495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.594495 (E_RNA) where: Base-Base interactions energy: -562.158 where: short stacking energy: -242.538 Base-Backbone interact. energy: -0.288 local terms energy: -244.148647 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -69.489 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: 346 Temperature: 1.150000 Total energy: -732.379520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.379520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.379520 (E_RNA) where: Base-Base interactions energy: -497.835 where: short stacking energy: -196.928 Base-Backbone interact. energy: -0.144 local terms energy: -234.400977 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -606.609338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.609338 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -185.705 Base-Backbone interact. energy: 3.795 local terms energy: -213.919501 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -49.136 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -509.869063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.869063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.869063 (E_RNA) where: Base-Base interactions energy: -329.247 where: short stacking energy: -135.570 Base-Backbone interact. energy: 0.300 local terms energy: -180.921751 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -31.262 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -418.831805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.831805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.831805 (E_RNA) where: Base-Base interactions energy: -244.203 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.531 local terms energy: -174.098026 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -16.318 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -205.167144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.167144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167144 (E_RNA) where: Base-Base interactions energy: -69.949 where: short stacking energy: -67.785 Base-Backbone interact. energy: 3.367 local terms energy: -138.584647 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -0.360 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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -911.081193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.081193 (E_RNA) where: Base-Base interactions energy: -607.257 where: short stacking energy: -279.676 Base-Backbone interact. energy: -0.184 local terms energy: -303.640483 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -89.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -859.864548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.864548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.864548 (E_RNA) where: Base-Base interactions energy: -584.585 where: short stacking energy: -257.939 Base-Backbone interact. energy: -0.656 local terms energy: -274.622977 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -80.441 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -842.661037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.661037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.661037 (E_RNA) where: Base-Base interactions energy: -583.140 where: short stacking energy: -262.029 Base-Backbone interact. energy: 0.376 local terms energy: -259.896248 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -84.804 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -843.737714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.737714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.737714 (E_RNA) where: Base-Base interactions energy: -597.219 where: short stacking energy: -237.328 Base-Backbone interact. energy: -0.712 local terms energy: -245.806778 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -72.032 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -826.535020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.535020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.535020 (E_RNA) where: Base-Base interactions energy: -564.931 where: short stacking energy: -233.865 Base-Backbone interact. energy: -0.936 local terms energy: -260.667950 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -70.951 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: 347 Temperature: 1.150000 Total energy: -740.806235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.806235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.806235 (E_RNA) where: Base-Base interactions energy: -496.583 where: short stacking energy: -218.834 Base-Backbone interact. energy: -0.262 local terms energy: -243.961277 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -625.618401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.618401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.618401 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -177.320 Base-Backbone interact. energy: 1.179 local terms energy: -209.738879 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.297 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -542.211159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211159 (E_RNA) where: Base-Base interactions energy: -353.324 where: short stacking energy: -140.439 Base-Backbone interact. energy: -1.134 local terms energy: -187.752640 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -471.653049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.653049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.653049 (E_RNA) where: Base-Base interactions energy: -284.645 where: short stacking energy: -136.255 Base-Backbone interact. energy: 0.536 local terms energy: -187.544538 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -28.259 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: 347 Temperature: 1.350000 Total energy: -218.889906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.889906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889906 (E_RNA) where: Base-Base interactions energy: -72.974 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.345 local terms energy: -145.570472 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: 11.618 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -930.985080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.985080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.985080 (E_RNA) where: Base-Base interactions energy: -636.556 where: short stacking energy: -292.804 Base-Backbone interact. energy: 0.372 local terms energy: -294.801177 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -92.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -867.261411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.261411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.261411 (E_RNA) where: Base-Base interactions energy: -588.824 where: short stacking energy: -253.939 Base-Backbone interact. energy: -0.811 local terms energy: -277.626816 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -81.491 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -854.512841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.512841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.512841 (E_RNA) where: Base-Base interactions energy: -590.798 where: short stacking energy: -262.599 Base-Backbone interact. energy: -0.691 local terms energy: -263.023920 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -79.033 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -875.370304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.370304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.370304 (E_RNA) where: Base-Base interactions energy: -603.535 where: short stacking energy: -258.809 Base-Backbone interact. energy: -0.636 local terms energy: -271.199105 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -80.732 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -830.049223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.049223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.049223 (E_RNA) where: Base-Base interactions energy: -564.802 where: short stacking energy: -244.705 Base-Backbone interact. energy: -0.247 local terms energy: -265.000382 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -73.653 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -737.977209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.977209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.977209 (E_RNA) where: Base-Base interactions energy: -506.410 where: short stacking energy: -231.436 Base-Backbone interact. energy: -0.312 local terms energy: -231.255078 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -608.748226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.748226 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -191.990 Base-Backbone interact. energy: -0.511 local terms energy: -197.000475 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -530.113868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.113868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113868 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.355 local terms energy: -183.695107 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -23.825 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -446.999129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.999129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.999129 (E_RNA) where: Base-Base interactions energy: -262.121 where: short stacking energy: -117.323 Base-Backbone interact. energy: -1.545 local terms energy: -183.333156 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -19.895 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -203.937790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.937790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.937790 (E_RNA) where: Base-Base interactions energy: -79.588 where: short stacking energy: -70.753 Base-Backbone interact. energy: 1.440 local terms energy: -125.790082 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -14.678 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -892.410600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.410600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.410600 (E_RNA) where: Base-Base interactions energy: -597.599 where: short stacking energy: -259.772 Base-Backbone interact. energy: -0.519 local terms energy: -294.293509 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -87.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -891.333797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.333797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.333797 (E_RNA) where: Base-Base interactions energy: -605.674 where: short stacking energy: -261.412 Base-Backbone interact. energy: -1.519 local terms energy: -284.141384 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -87.012 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -853.301162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.301162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.301162 (E_RNA) where: Base-Base interactions energy: -575.846 where: short stacking energy: -247.235 Base-Backbone interact. energy: 0.113 local terms energy: -277.567808 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -79.249 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -881.831356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.831356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.831356 (E_RNA) where: Base-Base interactions energy: -613.146 where: short stacking energy: -255.550 Base-Backbone interact. energy: 1.654 local terms energy: -270.338954 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -84.654 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -826.690816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.690816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.690816 (E_RNA) where: Base-Base interactions energy: -580.186 where: short stacking energy: -244.769 Base-Backbone interact. energy: -0.037 local terms energy: -246.468084 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -78.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -715.087278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.087278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.087278 (E_RNA) where: Base-Base interactions energy: -478.218 where: short stacking energy: -205.015 Base-Backbone interact. energy: -0.181 local terms energy: -236.688176 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -632.230639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.230639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.230639 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -187.886 Base-Backbone interact. energy: 0.677 local terms energy: -234.766461 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -459.809142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809142 (E_RNA) where: Base-Base interactions energy: -280.136 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.595 local terms energy: -179.077520 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -30.316 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -489.845765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.845765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845765 (E_RNA) where: Base-Base interactions energy: -301.304 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.368 local terms energy: -188.173849 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -34.797 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -195.022173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.022173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.022173 (E_RNA) where: Base-Base interactions energy: -62.838 where: short stacking energy: -60.109 Base-Backbone interact. energy: 4.496 local terms energy: -136.679760 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: 4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -884.915640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.915640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.915640 (E_RNA) where: Base-Base interactions energy: -612.366 where: short stacking energy: -251.807 Base-Backbone interact. energy: -0.114 local terms energy: -272.435370 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -83.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -886.879795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.879795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.879795 (E_RNA) where: Base-Base interactions energy: -614.967 where: short stacking energy: -263.805 Base-Backbone interact. energy: -0.215 local terms energy: -271.696993 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -83.561 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -900.786956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.786956 (E_RNA) where: Base-Base interactions energy: -622.979 where: short stacking energy: -262.697 Base-Backbone interact. energy: -0.654 local terms energy: -277.154169 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -86.768 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -821.802606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.802606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.802606 (E_RNA) where: Base-Base interactions energy: -564.079 where: short stacking energy: -231.770 Base-Backbone interact. energy: -0.095 local terms energy: -257.628539 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -75.616 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -836.031095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.031095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.031095 (E_RNA) where: Base-Base interactions energy: -587.519 where: short stacking energy: -251.961 Base-Backbone interact. energy: -0.970 local terms energy: -247.542193 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -78.782 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -677.662409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.662409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.662409 (E_RNA) where: Base-Base interactions energy: -457.962 where: short stacking energy: -191.009 Base-Backbone interact. energy: 0.880 local terms energy: -220.580726 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -51.420 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -657.282191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.282191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.282191 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -200.639 Base-Backbone interact. energy: -0.941 local terms energy: -214.929535 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -53.446 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: 350 Temperature: 1.250000 Total energy: -465.845147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.845147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.845147 (E_RNA) where: Base-Base interactions energy: -308.474 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.024 local terms energy: -157.347785 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -17.379 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -520.477626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.477626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.477626 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.371 local terms energy: -189.285957 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -35.194 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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -230.026613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.026613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.026613 (E_RNA) where: Base-Base interactions energy: -88.726 where: short stacking energy: -59.360 Base-Backbone interact. energy: 0.272 local terms energy: -141.572809 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: 2.088 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: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -905.218303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.218303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.218303 (E_RNA) where: Base-Base interactions energy: -611.852 where: short stacking energy: -264.398 Base-Backbone interact. energy: -1.409 local terms energy: -291.957661 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -84.349 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -892.886947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.886947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.886947 (E_RNA) where: Base-Base interactions energy: -611.536 where: short stacking energy: -255.770 Base-Backbone interact. energy: -0.135 local terms energy: -281.215799 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -83.261 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -870.805791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.805791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.805791 (E_RNA) where: Base-Base interactions energy: -594.324 where: short stacking energy: -269.020 Base-Backbone interact. energy: -0.230 local terms energy: -276.252177 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -84.378 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -845.424100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.424100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.424100 (E_RNA) where: Base-Base interactions energy: -573.438 where: short stacking energy: -238.321 Base-Backbone interact. energy: -2.052 local terms energy: -269.933556 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -80.670 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -815.989048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.989048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.989048 (E_RNA) where: Base-Base interactions energy: -557.886 where: short stacking energy: -237.171 Base-Backbone interact. energy: -0.856 local terms energy: -257.246960 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -82.641 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -712.974470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.974470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.974470 (E_RNA) where: Base-Base interactions energy: -491.479 where: short stacking energy: -205.863 Base-Backbone interact. energy: -0.353 local terms energy: -221.141964 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -60.740 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -670.326339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.326339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.326339 (E_RNA) where: Base-Base interactions energy: -462.349 where: short stacking energy: -184.445 Base-Backbone interact. energy: -1.320 local terms energy: -206.657958 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -56.024 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -469.440617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.440617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.440617 (E_RNA) where: Base-Base interactions energy: -279.728 where: short stacking energy: -130.716 Base-Backbone interact. energy: 0.314 local terms energy: -190.025850 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -23.008 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -516.023270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.023270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.023270 (E_RNA) where: Base-Base interactions energy: -331.607 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.105 local terms energy: -184.311541 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.559 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -232.652947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.652947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.652947 (E_RNA) where: Base-Base interactions energy: -76.824 where: short stacking energy: -58.044 Base-Backbone interact. energy: 0.027 local terms energy: -155.855735 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: 1.544 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -921.134044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.134044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.134044 (E_RNA) where: Base-Base interactions energy: -636.973 where: short stacking energy: -268.471 Base-Backbone interact. energy: -0.877 local terms energy: -283.283760 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -82.639 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: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -879.222001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.222001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.222001 (E_RNA) where: Base-Base interactions energy: -591.886 where: short stacking energy: -260.332 Base-Backbone interact. energy: -0.245 local terms energy: -287.090256 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -82.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -861.895610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.895610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.895610 (E_RNA) where: Base-Base interactions energy: -609.969 where: short stacking energy: -268.691 Base-Backbone interact. energy: -0.116 local terms energy: -251.811272 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -82.303 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -858.508359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.508359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.508359 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -256.098 Base-Backbone interact. energy: -0.038 local terms energy: -276.676954 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -81.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -814.949033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.949033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.949033 (E_RNA) where: Base-Base interactions energy: -567.633 where: short stacking energy: -241.174 Base-Backbone interact. energy: -0.862 local terms energy: -246.453375 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -76.924 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -747.857867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.857867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.857867 (E_RNA) where: Base-Base interactions energy: -519.028 where: short stacking energy: -214.859 Base-Backbone interact. energy: -1.158 local terms energy: -227.672249 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -64.662 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -645.237644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.237644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.237644 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -181.627 Base-Backbone interact. energy: -0.846 local terms energy: -210.911569 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -455.073557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.073557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.073557 (E_RNA) where: Base-Base interactions energy: -276.421 where: short stacking energy: -132.112 Base-Backbone interact. energy: 1.981 local terms energy: -180.632606 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -527.419511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419511 (E_RNA) where: Base-Base interactions energy: -336.109 where: short stacking energy: -152.809 Base-Backbone interact. energy: -1.696 local terms energy: -189.614954 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -36.770 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -223.167989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.167989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.167989 (E_RNA) where: Base-Base interactions energy: -94.172 where: short stacking energy: -69.806 Base-Backbone interact. energy: -1.144 local terms energy: -127.851902 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -21.547 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -904.576135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.576135 (E_RNA) where: Base-Base interactions energy: -640.255 where: short stacking energy: -259.381 Base-Backbone interact. energy: 0.058 local terms energy: -264.379015 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -77.612 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: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -892.176202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.176202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.176202 (E_RNA) where: Base-Base interactions energy: -616.335 where: short stacking energy: -249.521 Base-Backbone interact. energy: -0.229 local terms energy: -275.612022 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -79.981 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: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -900.161481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.161481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.161481 (E_RNA) where: Base-Base interactions energy: -618.714 where: short stacking energy: -281.581 Base-Backbone interact. energy: -0.116 local terms energy: -281.331760 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -85.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -879.649179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.649179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.649179 (E_RNA) where: Base-Base interactions energy: -596.065 where: short stacking energy: -271.215 Base-Backbone interact. energy: -0.453 local terms energy: -283.131175 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -91.219 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -807.076997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.076997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.076997 (E_RNA) where: Base-Base interactions energy: -552.145 where: short stacking energy: -220.136 Base-Backbone interact. energy: -0.004 local terms energy: -254.927612 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -71.242 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -763.747996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.747996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.747996 (E_RNA) where: Base-Base interactions energy: -534.171 where: short stacking energy: -228.517 Base-Backbone interact. energy: -0.447 local terms energy: -229.130042 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -650.447576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.447576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.447576 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -200.157 Base-Backbone interact. energy: -0.877 local terms energy: -216.836357 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -51.035 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -531.866524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866524 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -136.772 Base-Backbone interact. energy: 0.757 local terms energy: -209.674098 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -43.345 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -460.781090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.781090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.781090 (E_RNA) where: Base-Base interactions energy: -280.282 where: short stacking energy: -123.749 Base-Backbone interact. energy: -0.092 local terms energy: -180.406888 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -33.666 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -207.791870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.791870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.791870 (E_RNA) where: Base-Base interactions energy: -62.513 where: short stacking energy: -49.526 Base-Backbone interact. energy: 0.596 local terms energy: -145.875012 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -901.702510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.702510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.702510 (E_RNA) where: Base-Base interactions energy: -625.758 where: short stacking energy: -268.373 Base-Backbone interact. energy: -0.584 local terms energy: -275.360018 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -78.889 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -902.086135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.086135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.086135 (E_RNA) where: Base-Base interactions energy: -634.553 where: short stacking energy: -261.122 Base-Backbone interact. energy: 0.342 local terms energy: -267.874795 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -73.442 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -869.096901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.096901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.096901 (E_RNA) where: Base-Base interactions energy: -602.816 where: short stacking energy: -260.991 Base-Backbone interact. energy: 0.637 local terms energy: -266.917929 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -84.698 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -862.594848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.594848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.594848 (E_RNA) where: Base-Base interactions energy: -600.006 where: short stacking energy: -270.245 Base-Backbone interact. energy: 2.768 local terms energy: -265.356512 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -85.581 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: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -822.810836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.810836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.810836 (E_RNA) where: Base-Base interactions energy: -566.084 where: short stacking energy: -242.462 Base-Backbone interact. energy: -0.310 local terms energy: -256.416397 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -80.462 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -768.414038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.414038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.414038 (E_RNA) where: Base-Base interactions energy: -513.366 where: short stacking energy: -211.203 Base-Backbone interact. energy: -0.445 local terms energy: -254.602710 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -72.973 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -548.727380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727380 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.915 local terms energy: -182.768629 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -28.511 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -563.710620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710620 (E_RNA) where: Base-Base interactions energy: -354.290 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.714 local terms energy: -208.706979 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -46.589 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -501.105330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.105330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.105330 (E_RNA) where: Base-Base interactions energy: -331.413 where: short stacking energy: -128.624 Base-Backbone interact. energy: -2.539 local terms energy: -167.153314 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -23.155 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: 354 Temperature: 1.350000 Total energy: -210.004192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.004192 (E_RNA) where: Base-Base interactions energy: -75.342 where: short stacking energy: -71.121 Base-Backbone interact. energy: 0.430 local terms energy: -135.092380 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: 0.695 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -909.656037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.656037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.656037 (E_RNA) where: Base-Base interactions energy: -617.627 where: short stacking energy: -274.032 Base-Backbone interact. energy: -2.323 local terms energy: -289.706226 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -84.747 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -904.542625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.542625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.542625 (E_RNA) where: Base-Base interactions energy: -642.183 where: short stacking energy: -241.649 Base-Backbone interact. energy: -0.602 local terms energy: -261.757723 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -74.366 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -845.030588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.030588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.030588 (E_RNA) where: Base-Base interactions energy: -586.397 where: short stacking energy: -261.477 Base-Backbone interact. energy: -0.924 local terms energy: -257.709464 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -80.537 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -842.631171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.631171 (E_RNA) where: Base-Base interactions energy: -593.025 where: short stacking energy: -249.520 Base-Backbone interact. energy: -0.885 local terms energy: -248.720921 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -74.541 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -844.444969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.444969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.444969 (E_RNA) where: Base-Base interactions energy: -566.043 where: short stacking energy: -237.375 Base-Backbone interact. energy: -0.588 local terms energy: -277.814157 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -77.895 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -760.473281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.473281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.473281 (E_RNA) where: Base-Base interactions energy: -511.187 where: short stacking energy: -219.663 Base-Backbone interact. energy: 1.330 local terms energy: -250.617007 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -63.788 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: 355 Temperature: 1.200000 Total energy: -593.689043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689043 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -168.154 Base-Backbone interact. energy: -1.335 local terms energy: -192.959518 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -587.834829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.834829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834829 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -163.448 Base-Backbone interact. energy: 0.173 local terms energy: -194.463918 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -39.611 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -561.989369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.989369 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.745 local terms energy: -188.127104 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -36.439 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -227.937544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.937544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.937544 (E_RNA) where: Base-Base interactions energy: -91.123 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.515 local terms energy: -136.299882 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: 3.195 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -917.333746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.333746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.333746 (E_RNA) where: Base-Base interactions energy: -642.013 where: short stacking energy: -271.064 Base-Backbone interact. energy: -0.506 local terms energy: -274.815284 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -87.147 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: 356 Temperature: 0.950000 Total energy: -900.479537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.479537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.479537 (E_RNA) where: Base-Base interactions energy: -636.327 where: short stacking energy: -245.433 Base-Backbone interact. energy: -0.262 local terms energy: -263.889943 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -80.063 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: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -881.028967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.028967 (E_RNA) where: Base-Base interactions energy: -620.237 where: short stacking energy: -270.316 Base-Backbone interact. energy: -0.184 local terms energy: -260.608478 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -83.954 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -827.245862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.245862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.245862 (E_RNA) where: Base-Base interactions energy: -562.844 where: short stacking energy: -234.508 Base-Backbone interact. energy: -0.453 local terms energy: -263.948570 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -830.965006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.965006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.965006 (E_RNA) where: Base-Base interactions energy: -558.439 where: short stacking energy: -244.276 Base-Backbone interact. energy: -0.878 local terms energy: -271.648128 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -76.252 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -751.987302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.987302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.987302 (E_RNA) where: Base-Base interactions energy: -512.854 where: short stacking energy: -227.247 Base-Backbone interact. energy: 1.018 local terms energy: -240.151375 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -636.916992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.916992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.916992 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -193.945 Base-Backbone interact. energy: 0.827 local terms energy: -224.665008 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -51.914 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -644.628159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.628159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.628159 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -194.842 Base-Backbone interact. energy: -0.742 local terms energy: -212.544128 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -550.242250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242250 (E_RNA) where: Base-Base interactions energy: -349.553 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.719 local terms energy: -199.970752 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -38.788 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -236.008023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.008023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008023 (E_RNA) where: Base-Base interactions energy: -108.182 where: short stacking energy: -63.071 Base-Backbone interact. energy: -2.510 local terms energy: -125.315704 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -20.978 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -925.305303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.305303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.305303 (E_RNA) where: Base-Base interactions energy: -649.323 where: short stacking energy: -266.138 Base-Backbone interact. energy: -1.149 local terms energy: -274.832636 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -910.301872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.301872 (E_RNA) where: Base-Base interactions energy: -644.401 where: short stacking energy: -262.819 Base-Backbone interact. energy: -1.021 local terms energy: -264.879467 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -81.058 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: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -875.178700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.178700 (E_RNA) where: Base-Base interactions energy: -604.397 where: short stacking energy: -268.906 Base-Backbone interact. energy: 0.336 local terms energy: -271.117529 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -82.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -836.350855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.350855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.350855 (E_RNA) where: Base-Base interactions energy: -572.495 where: short stacking energy: -247.400 Base-Backbone interact. energy: -0.007 local terms energy: -263.848404 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -78.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -817.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.351594 (E_RNA) where: Base-Base interactions energy: -552.825 where: short stacking energy: -237.541 Base-Backbone interact. energy: 1.053 local terms energy: -265.579707 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -73.720 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -758.481069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.481069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.481069 (E_RNA) where: Base-Base interactions energy: -511.312 where: short stacking energy: -223.517 Base-Backbone interact. energy: -0.158 local terms energy: -247.010591 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -78.029 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -600.272864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272864 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.262 local terms energy: -213.119001 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -647.881991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.881991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.881991 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -183.026 Base-Backbone interact. energy: -2.974 local terms energy: -214.391237 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -45.715 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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -534.482958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.482958 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -154.233 Base-Backbone interact. energy: 4.930 local terms energy: -191.226057 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -258.920110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.920110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.920110 (E_RNA) where: Base-Base interactions energy: -103.302 where: short stacking energy: -72.655 Base-Backbone interact. energy: 3.215 local terms energy: -158.832644 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: 4.475 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -922.875623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.875623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.875623 (E_RNA) where: Base-Base interactions energy: -639.419 where: short stacking energy: -263.317 Base-Backbone interact. energy: -0.646 local terms energy: -282.810639 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -84.711 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -897.711376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.711376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.711376 (E_RNA) where: Base-Base interactions energy: -624.920 where: short stacking energy: -267.411 Base-Backbone interact. energy: 1.271 local terms energy: -274.061643 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -84.903 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: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -872.212268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.212268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.212268 (E_RNA) where: Base-Base interactions energy: -593.233 where: short stacking energy: -262.954 Base-Backbone interact. energy: -0.355 local terms energy: -278.624235 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -87.421 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -843.056963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.056963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.056963 (E_RNA) where: Base-Base interactions energy: -564.851 where: short stacking energy: -252.262 Base-Backbone interact. energy: -0.737 local terms energy: -277.468816 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -80.895 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -815.898670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.898670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.898670 (E_RNA) where: Base-Base interactions energy: -560.709 where: short stacking energy: -242.595 Base-Backbone interact. energy: -0.604 local terms energy: -254.585880 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -763.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.714636 (E_RNA) where: Base-Base interactions energy: -536.937 where: short stacking energy: -218.903 Base-Backbone interact. energy: -0.611 local terms energy: -226.166810 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -653.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.719526 (E_RNA) where: Base-Base interactions energy: -449.075 where: short stacking energy: -183.316 Base-Backbone interact. energy: -2.015 local terms energy: -202.629250 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -623.768940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.768940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.768940 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.344 local terms energy: -202.143388 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -487.958291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.958291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.958291 (E_RNA) where: Base-Base interactions energy: -286.641 where: short stacking energy: -130.781 Base-Backbone interact. energy: 1.885 local terms energy: -203.201913 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -36.541 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: 358 Temperature: 1.350000 Total energy: -246.492858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.492858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.492858 (E_RNA) where: Base-Base interactions energy: -110.663 where: short stacking energy: -86.236 Base-Backbone interact. energy: 0.398 local terms energy: -136.228577 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: 5.811 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -925.119372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.119372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.119372 (E_RNA) where: Base-Base interactions energy: -657.963 where: short stacking energy: -281.423 Base-Backbone interact. energy: 1.070 local terms energy: -268.226592 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -89.017 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -888.752357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.752357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.752357 (E_RNA) where: Base-Base interactions energy: -630.251 where: short stacking energy: -249.376 Base-Backbone interact. energy: 1.609 local terms energy: -260.110130 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -79.312 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -861.238595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.238595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.238595 (E_RNA) where: Base-Base interactions energy: -609.127 where: short stacking energy: -257.105 Base-Backbone interact. energy: 0.001 local terms energy: -252.111953 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -78.250 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -832.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.739181 (E_RNA) where: Base-Base interactions energy: -587.459 where: short stacking energy: -256.795 Base-Backbone interact. energy: -0.992 local terms energy: -244.289004 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -823.161564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.161564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.161564 (E_RNA) where: Base-Base interactions energy: -564.547 where: short stacking energy: -245.655 Base-Backbone interact. energy: -0.575 local terms energy: -258.039330 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -770.326640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.326640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326640 (E_RNA) where: Base-Base interactions energy: -535.916 where: short stacking energy: -224.359 Base-Backbone interact. energy: -1.299 local terms energy: -233.111432 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -74.180 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -651.951382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.951382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.951382 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -181.826 Base-Backbone interact. energy: -0.902 local terms energy: -219.986865 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -49.776 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -648.185855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.185855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.185855 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -187.760 Base-Backbone interact. energy: -0.675 local terms energy: -203.401306 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -52.037 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -497.920508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.920508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.920508 (E_RNA) where: Base-Base interactions energy: -313.941 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.508 local terms energy: -183.470808 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -27.341 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -206.013293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.013293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.013293 (E_RNA) where: Base-Base interactions energy: -87.751 where: short stacking energy: -62.473 Base-Backbone interact. energy: 2.292 local terms energy: -120.554137 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: 7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -929.853972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.853972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.853972 (E_RNA) where: Base-Base interactions energy: -648.830 where: short stacking energy: -265.350 Base-Backbone interact. energy: -1.011 local terms energy: -280.012991 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -83.785 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -885.394909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.394909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.394909 (E_RNA) where: Base-Base interactions energy: -607.543 where: short stacking energy: -262.201 Base-Backbone interact. energy: -1.879 local terms energy: -275.973384 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -78.810 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -862.170981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.170981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.170981 (E_RNA) where: Base-Base interactions energy: -603.983 where: short stacking energy: -264.406 Base-Backbone interact. energy: -0.179 local terms energy: -258.008337 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -73.827 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -857.505689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.505689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.505689 (E_RNA) where: Base-Base interactions energy: -600.767 where: short stacking energy: -247.534 Base-Backbone interact. energy: 0.336 local terms energy: -257.074731 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -77.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -816.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.745766 (E_RNA) where: Base-Base interactions energy: -565.739 where: short stacking energy: -224.546 Base-Backbone interact. energy: -0.438 local terms energy: -250.568901 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -739.449849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.449849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.449849 (E_RNA) where: Base-Base interactions energy: -510.774 where: short stacking energy: -201.117 Base-Backbone interact. energy: -0.540 local terms energy: -228.135737 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -60.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -721.016698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.016698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.016698 (E_RNA) where: Base-Base interactions energy: -481.391 where: short stacking energy: -215.823 Base-Backbone interact. energy: -0.394 local terms energy: -239.231168 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -62.874 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -650.835098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.835098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.835098 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -169.270 Base-Backbone interact. energy: 1.969 local terms energy: -223.597926 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -53.446 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -521.471627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.471627 (E_RNA) where: Base-Base interactions energy: -330.787 where: short stacking energy: -146.382 Base-Backbone interact. energy: -2.381 local terms energy: -188.303550 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -30.405 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -214.693409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.693409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.693409 (E_RNA) where: Base-Base interactions energy: -80.822 where: short stacking energy: -77.526 Base-Backbone interact. energy: -1.039 local terms energy: -132.832535 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: 6.887 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -905.343021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.343021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.343021 (E_RNA) where: Base-Base interactions energy: -632.890 where: short stacking energy: -262.473 Base-Backbone interact. energy: -1.047 local terms energy: -271.406431 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -80.630 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: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -878.499114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.499114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.499114 (E_RNA) where: Base-Base interactions energy: -600.845 where: short stacking energy: -260.631 Base-Backbone interact. energy: -1.773 local terms energy: -275.881317 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -81.765 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -858.203516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.203516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.203516 (E_RNA) where: Base-Base interactions energy: -596.255 where: short stacking energy: -240.815 Base-Backbone interact. energy: -0.177 local terms energy: -261.770810 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -73.740 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -840.869467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.869467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.869467 (E_RNA) where: Base-Base interactions energy: -563.976 where: short stacking energy: -232.486 Base-Backbone interact. energy: -0.563 local terms energy: -276.330496 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -79.098 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -810.553920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.553920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.553920 (E_RNA) where: Base-Base interactions energy: -552.898 where: short stacking energy: -235.875 Base-Backbone interact. energy: -0.911 local terms energy: -256.744601 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -80.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -740.654981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.654981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.654981 (E_RNA) where: Base-Base interactions energy: -491.621 where: short stacking energy: -221.735 Base-Backbone interact. energy: -0.920 local terms energy: -248.114068 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -71.057 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -711.975056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.975056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.975056 (E_RNA) where: Base-Base interactions energy: -478.433 where: short stacking energy: -203.837 Base-Backbone interact. energy: 2.010 local terms energy: -235.552538 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -63.932 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -644.332490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.332490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.332490 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -188.683 Base-Backbone interact. energy: 0.035 local terms energy: -213.973370 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -538.719423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.719423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.719423 (E_RNA) where: Base-Base interactions energy: -346.873 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.885 local terms energy: -190.961178 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -44.047 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -240.279462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.279462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.279462 (E_RNA) where: Base-Base interactions energy: -99.244 where: short stacking energy: -78.252 Base-Backbone interact. energy: 3.326 local terms energy: -144.361428 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -1.141 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -925.115234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.115234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.115234 (E_RNA) where: Base-Base interactions energy: -640.630 where: short stacking energy: -269.214 Base-Backbone interact. energy: -1.054 local terms energy: -283.430996 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -870.444036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.444036 (E_RNA) where: Base-Base interactions energy: -592.611 where: short stacking energy: -259.090 Base-Backbone interact. energy: -1.352 local terms energy: -276.480557 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -83.035 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -864.918682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.918682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.918682 (E_RNA) where: Base-Base interactions energy: -610.448 where: short stacking energy: -262.778 Base-Backbone interact. energy: 2.251 local terms energy: -256.722241 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -78.925 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: 362 Temperature: 1.050000 Total energy: -850.629141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.629141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.629141 (E_RNA) where: Base-Base interactions energy: -584.870 where: short stacking energy: -261.065 Base-Backbone interact. energy: -0.614 local terms energy: -265.144613 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -809.879627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.879627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.879627 (E_RNA) where: Base-Base interactions energy: -553.825 where: short stacking energy: -233.461 Base-Backbone interact. energy: -0.434 local terms energy: -255.620821 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -74.128 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -744.109911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.109911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.109911 (E_RNA) where: Base-Base interactions energy: -499.127 where: short stacking energy: -208.573 Base-Backbone interact. energy: -0.670 local terms energy: -244.312487 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -70.842 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: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -672.370094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.370094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.370094 (E_RNA) where: Base-Base interactions energy: -452.049 where: short stacking energy: -182.716 Base-Backbone interact. energy: -1.375 local terms energy: -218.945373 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -52.204 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -733.466857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.466857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.466857 (E_RNA) where: Base-Base interactions energy: -496.107 where: short stacking energy: -217.098 Base-Backbone interact. energy: -0.428 local terms energy: -236.931808 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -66.171 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -500.305373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.305373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.305373 (E_RNA) where: Base-Base interactions energy: -319.367 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.752 local terms energy: -180.186066 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -38.086 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -213.229924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.229924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.229924 (E_RNA) where: Base-Base interactions energy: -97.746 where: short stacking energy: -63.705 Base-Backbone interact. energy: 0.169 local terms energy: -115.652670 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: 9.354 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -921.102282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.102282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.102282 (E_RNA) where: Base-Base interactions energy: -630.208 where: short stacking energy: -261.387 Base-Backbone interact. energy: 0.034 local terms energy: -290.928582 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -88.705 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -879.172174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.172174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.172174 (E_RNA) where: Base-Base interactions energy: -603.334 where: short stacking energy: -249.136 Base-Backbone interact. energy: -0.257 local terms energy: -275.580456 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -78.198 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -841.317679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.317679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.317679 (E_RNA) where: Base-Base interactions energy: -571.894 where: short stacking energy: -243.529 Base-Backbone interact. energy: -1.224 local terms energy: -268.199632 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -75.608 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -837.892885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.892885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.892885 (E_RNA) where: Base-Base interactions energy: -570.135 where: short stacking energy: -251.034 Base-Backbone interact. energy: -1.256 local terms energy: -266.501756 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -80.648 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -827.358082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.358082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.358082 (E_RNA) where: Base-Base interactions energy: -566.502 where: short stacking energy: -234.419 Base-Backbone interact. energy: -0.441 local terms energy: -260.415020 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -698.063134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.063134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.063134 (E_RNA) where: Base-Base interactions energy: -475.653 where: short stacking energy: -202.038 Base-Backbone interact. energy: -0.200 local terms energy: -222.210430 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -52.149 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -719.410050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.410050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.410050 (E_RNA) where: Base-Base interactions energy: -488.254 where: short stacking energy: -212.528 Base-Backbone interact. energy: -0.109 local terms energy: -231.046819 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -67.874 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -710.651056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.651056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.651056 (E_RNA) where: Base-Base interactions energy: -487.680 where: short stacking energy: -223.613 Base-Backbone interact. energy: -0.421 local terms energy: -222.550642 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -69.895 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -512.222747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222747 (E_RNA) where: Base-Base interactions energy: -308.988 where: short stacking energy: -136.080 Base-Backbone interact. energy: -2.223 local terms energy: -201.012608 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -223.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.783740 (E_RNA) where: Base-Base interactions energy: -68.658 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.743 local terms energy: -154.382795 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -27.934 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -932.117263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.117263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.117263 (E_RNA) where: Base-Base interactions energy: -631.491 where: short stacking energy: -256.400 Base-Backbone interact. energy: -0.994 local terms energy: -299.631781 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -59.648 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -88.082 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: 364 Temperature: 0.950000 Total energy: -887.327207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.327207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.327207 (E_RNA) where: Base-Base interactions energy: -608.232 where: short stacking energy: -269.103 Base-Backbone interact. energy: -0.806 local terms energy: -278.288933 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -89.675 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -852.738051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.738051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.738051 (E_RNA) where: Base-Base interactions energy: -597.257 where: short stacking energy: -249.844 Base-Backbone interact. energy: 0.280 local terms energy: -255.760276 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -75.747 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -829.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.880347 (E_RNA) where: Base-Base interactions energy: -570.370 where: short stacking energy: -251.950 Base-Backbone interact. energy: -0.628 local terms energy: -258.882511 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -809.000311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.000311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.000311 (E_RNA) where: Base-Base interactions energy: -545.340 where: short stacking energy: -230.532 Base-Backbone interact. energy: 0.222 local terms energy: -263.881781 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -700.693191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.693191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.693191 (E_RNA) where: Base-Base interactions energy: -474.708 where: short stacking energy: -216.288 Base-Backbone interact. energy: -1.248 local terms energy: -224.736857 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -59.949 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: 364 Temperature: 1.200000 Total energy: -723.215846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.215846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.215846 (E_RNA) where: Base-Base interactions energy: -489.904 where: short stacking energy: -197.859 Base-Backbone interact. energy: -0.205 local terms energy: -233.106416 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -65.139 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -731.594482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.594482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.594482 (E_RNA) where: Base-Base interactions energy: -488.907 where: short stacking energy: -216.668 Base-Backbone interact. energy: 1.045 local terms energy: -243.732530 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -499.234641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.234641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.234641 (E_RNA) where: Base-Base interactions energy: -314.245 where: short stacking energy: -150.540 Base-Backbone interact. energy: 2.452 local terms energy: -187.440911 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -39.427 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -207.176708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.176708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.176708 (E_RNA) where: Base-Base interactions energy: -76.185 where: short stacking energy: -60.326 Base-Backbone interact. energy: 0.006 local terms energy: -130.996990 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: 9.985 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -935.317853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.317853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.317853 (E_RNA) where: Base-Base interactions energy: -650.311 where: short stacking energy: -264.015 Base-Backbone interact. energy: -1.301 local terms energy: -283.706297 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -84.894 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -901.179860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.179860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.179860 (E_RNA) where: Base-Base interactions energy: -613.213 where: short stacking energy: -267.226 Base-Backbone interact. energy: -0.714 local terms energy: -287.252370 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -845.724770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.724770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.724770 (E_RNA) where: Base-Base interactions energy: -573.180 where: short stacking energy: -237.413 Base-Backbone interact. energy: -0.515 local terms energy: -272.030217 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -80.080 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -845.520882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.520882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.520882 (E_RNA) where: Base-Base interactions energy: -588.953 where: short stacking energy: -238.515 Base-Backbone interact. energy: 0.168 local terms energy: -256.736203 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -828.929214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.929214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.929214 (E_RNA) where: Base-Base interactions energy: -571.323 where: short stacking energy: -249.067 Base-Backbone interact. energy: -0.562 local terms energy: -257.043859 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -77.196 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -715.632718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.632718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.632718 (E_RNA) where: Base-Base interactions energy: -458.572 where: short stacking energy: -210.681 Base-Backbone interact. energy: 0.344 local terms energy: -257.403887 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -67.203 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: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -707.794350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.794350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.794350 (E_RNA) where: Base-Base interactions energy: -480.675 where: short stacking energy: -214.564 Base-Backbone interact. energy: -0.235 local terms energy: -226.884758 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -66.012 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -696.362437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.362437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.362437 (E_RNA) where: Base-Base interactions energy: -479.271 where: short stacking energy: -207.981 Base-Backbone interact. energy: -0.789 local terms energy: -216.302903 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -62.605 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -515.395280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.395280 (E_RNA) where: Base-Base interactions energy: -328.588 where: short stacking energy: -144.493 Base-Backbone interact. energy: -1.551 local terms energy: -185.256023 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -26.774 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -230.066737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.066737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.066737 (E_RNA) where: Base-Base interactions energy: -87.199 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.156 local terms energy: -142.711412 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -6.519 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -942.455209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.455209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.455209 (E_RNA) where: Base-Base interactions energy: -658.957 where: short stacking energy: -272.583 Base-Backbone interact. energy: -1.131 local terms energy: -282.367541 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -88.453 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: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -894.358765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.358765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.358765 (E_RNA) where: Base-Base interactions energy: -617.214 where: short stacking energy: -261.432 Base-Backbone interact. energy: -0.304 local terms energy: -276.840631 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -77.622 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -865.777752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.777752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.777752 (E_RNA) where: Base-Base interactions energy: -598.087 where: short stacking energy: -262.164 Base-Backbone interact. energy: -0.795 local terms energy: -266.896079 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -84.833 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: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -827.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.317843 (E_RNA) where: Base-Base interactions energy: -573.458 where: short stacking energy: -246.082 Base-Backbone interact. energy: -0.046 local terms energy: -253.813816 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -73.314 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -794.083044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.083044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.083044 (E_RNA) where: Base-Base interactions energy: -551.111 where: short stacking energy: -236.680 Base-Backbone interact. energy: -0.529 local terms energy: -242.442455 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -701.157613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.157613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.157613 (E_RNA) where: Base-Base interactions energy: -465.145 where: short stacking energy: -205.939 Base-Backbone interact. energy: 0.203 local terms energy: -236.215595 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -66.855 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -715.809735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.809735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.809735 (E_RNA) where: Base-Base interactions energy: -493.084 where: short stacking energy: -222.076 Base-Backbone interact. energy: -0.492 local terms energy: -222.233695 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -71.157 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: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -668.041763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.041763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.041763 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -192.687 Base-Backbone interact. energy: 0.177 local terms energy: -226.265218 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -65.317 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -508.610676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.610676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610676 (E_RNA) where: Base-Base interactions energy: -332.380 where: short stacking energy: -150.078 Base-Backbone interact. energy: -1.043 local terms energy: -175.187725 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -218.406590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.406590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.406590 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -73.145 Base-Backbone interact. energy: -0.552 local terms energy: -129.418019 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -931.957844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.957844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.957844 (E_RNA) where: Base-Base interactions energy: -653.520 where: short stacking energy: -279.572 Base-Backbone interact. energy: 0.125 local terms energy: -278.562761 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -85.877 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: 367 Temperature: 0.950000 Total energy: -885.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.893059 (E_RNA) where: Base-Base interactions energy: -602.359 where: short stacking energy: -259.231 Base-Backbone interact. energy: -0.618 local terms energy: -282.916284 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -82.487 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -861.433714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.433714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.433714 (E_RNA) where: Base-Base interactions energy: -587.550 where: short stacking energy: -247.958 Base-Backbone interact. energy: -0.817 local terms energy: -273.067296 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -81.648 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -833.585569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.585569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.585569 (E_RNA) where: Base-Base interactions energy: -589.179 where: short stacking energy: -229.054 Base-Backbone interact. energy: 0.198 local terms energy: -244.604225 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -71.152 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -786.879917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.879917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.879917 (E_RNA) where: Base-Base interactions energy: -530.443 where: short stacking energy: -213.598 Base-Backbone interact. energy: -1.028 local terms energy: -255.409321 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -683.920117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.920117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.920117 (E_RNA) where: Base-Base interactions energy: -475.469 where: short stacking energy: -203.247 Base-Backbone interact. energy: -1.159 local terms energy: -207.291947 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -62.542 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -728.497774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.497774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.497774 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -218.953 Base-Backbone interact. energy: -1.440 local terms energy: -224.263389 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -71.573 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -655.594218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.594218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.594218 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -182.576 Base-Backbone interact. energy: -1.283 local terms energy: -209.940872 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -48.081 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -499.799570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.799570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.799570 (E_RNA) where: Base-Base interactions energy: -310.571 where: short stacking energy: -149.988 Base-Backbone interact. energy: -1.184 local terms energy: -188.044037 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -274.081489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.081489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.081489 (E_RNA) where: Base-Base interactions energy: -110.256 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.394 local terms energy: -163.430873 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: 1.045 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -919.325073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.325073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.325073 (E_RNA) where: Base-Base interactions energy: -626.150 where: short stacking energy: -264.620 Base-Backbone interact. energy: -1.091 local terms energy: -292.084230 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -907.541761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.541761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.541761 (E_RNA) where: Base-Base interactions energy: -616.419 where: short stacking energy: -278.524 Base-Backbone interact. energy: -0.541 local terms energy: -290.582229 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -89.925 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -846.246961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.246961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.246961 (E_RNA) where: Base-Base interactions energy: -590.139 where: short stacking energy: -246.807 Base-Backbone interact. energy: -0.072 local terms energy: -256.036619 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -76.727 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -837.729525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.729525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.729525 (E_RNA) where: Base-Base interactions energy: -567.700 where: short stacking energy: -229.021 Base-Backbone interact. energy: 1.272 local terms energy: -271.301809 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -72.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -792.761880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.761880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.761880 (E_RNA) where: Base-Base interactions energy: -537.198 where: short stacking energy: -231.573 Base-Backbone interact. energy: -0.548 local terms energy: -255.015915 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -73.075 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: 368 Temperature: 1.150000 Total energy: -706.784584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.784584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.784584 (E_RNA) where: Base-Base interactions energy: -466.863 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.291 local terms energy: -239.630585 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -61.342 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -724.190828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.190828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.190828 (E_RNA) where: Base-Base interactions energy: -492.406 where: short stacking energy: -219.584 Base-Backbone interact. energy: -1.002 local terms energy: -230.782863 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -639.393626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.393626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.393626 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.758 local terms energy: -218.106636 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -56.475 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -508.608217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608217 (E_RNA) where: Base-Base interactions energy: -308.881 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.211 local terms energy: -199.515963 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -38.307 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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -278.982565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.982565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.982565 (E_RNA) where: Base-Base interactions energy: -133.912 where: short stacking energy: -80.452 Base-Backbone interact. energy: 2.499 local terms energy: -147.569155 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -927.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.743042 (E_RNA) where: Base-Base interactions energy: -645.963 where: short stacking energy: -271.040 Base-Backbone interact. energy: -0.777 local terms energy: -281.002550 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -85.919 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: 369 Temperature: 0.950000 Total energy: -893.758704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.758704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.758704 (E_RNA) where: Base-Base interactions energy: -609.905 where: short stacking energy: -260.995 Base-Backbone interact. energy: -0.640 local terms energy: -283.214045 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -85.711 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -844.171895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.171895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.171895 (E_RNA) where: Base-Base interactions energy: -586.047 where: short stacking energy: -241.856 Base-Backbone interact. energy: -0.324 local terms energy: -257.800653 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -78.853 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -855.921822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.921822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.921822 (E_RNA) where: Base-Base interactions energy: -586.822 where: short stacking energy: -246.738 Base-Backbone interact. energy: -0.168 local terms energy: -268.931724 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -79.846 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -793.968672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.968672 (E_RNA) where: Base-Base interactions energy: -550.515 where: short stacking energy: -246.777 Base-Backbone interact. energy: -0.117 local terms energy: -243.337570 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -78.216 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -693.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.534763 (E_RNA) where: Base-Base interactions energy: -455.997 where: short stacking energy: -200.664 Base-Backbone interact. energy: 0.040 local terms energy: -237.577641 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -726.835056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.835056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.835056 (E_RNA) where: Base-Base interactions energy: -493.409 where: short stacking energy: -206.405 Base-Backbone interact. energy: -1.385 local terms energy: -232.041037 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -66.178 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: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -668.378592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.378592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.378592 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -191.539 Base-Backbone interact. energy: -0.556 local terms energy: -232.938195 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -487.674530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.674530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.674530 (E_RNA) where: Base-Base interactions energy: -302.333 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.851 local terms energy: -184.490523 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -36.217 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: 369 Temperature: 1.350000 Total energy: -257.073014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.073014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.073014 (E_RNA) where: Base-Base interactions energy: -112.243 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.194 local terms energy: -144.636203 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: 4.069 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -929.242645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.242645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.242645 (E_RNA) where: Base-Base interactions energy: -660.748 where: short stacking energy: -263.508 Base-Backbone interact. energy: 0.211 local terms energy: -268.705894 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -86.683 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: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -885.520591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.520591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.520591 (E_RNA) where: Base-Base interactions energy: -611.263 where: short stacking energy: -255.010 Base-Backbone interact. energy: 0.388 local terms energy: -274.645865 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -853.092679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.092679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.092679 (E_RNA) where: Base-Base interactions energy: -583.241 where: short stacking energy: -255.058 Base-Backbone interact. energy: -0.702 local terms energy: -269.149487 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -76.555 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -849.098590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.098590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.098590 (E_RNA) where: Base-Base interactions energy: -599.435 where: short stacking energy: -247.940 Base-Backbone interact. energy: -0.997 local terms energy: -248.665969 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -82.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -793.769241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.769241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.769241 (E_RNA) where: Base-Base interactions energy: -539.566 where: short stacking energy: -235.129 Base-Backbone interact. energy: -1.560 local terms energy: -252.642527 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -74.303 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -673.549305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.549305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.549305 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -195.500 Base-Backbone interact. energy: -0.246 local terms energy: -226.399024 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -58.015 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -701.674929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.674929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.674929 (E_RNA) where: Base-Base interactions energy: -469.627 where: short stacking energy: -197.651 Base-Backbone interact. energy: -1.134 local terms energy: -230.913948 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -66.799 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -694.274485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.274485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.274485 (E_RNA) where: Base-Base interactions energy: -486.374 where: short stacking energy: -212.655 Base-Backbone interact. energy: -2.489 local terms energy: -205.411836 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -63.655 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -447.928567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.928567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.928567 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -116.865 Base-Backbone interact. energy: -1.558 local terms energy: -187.543804 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -35.458 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -204.070070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.070070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.070070 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -55.798 Base-Backbone interact. energy: 3.996 local terms energy: -143.842028 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: 5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -928.217905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.217905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.217905 (E_RNA) where: Base-Base interactions energy: -641.508 where: short stacking energy: -268.283 Base-Backbone interact. energy: -1.152 local terms energy: -285.557905 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -87.410 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -857.023391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.023391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.023391 (E_RNA) where: Base-Base interactions energy: -598.151 where: short stacking energy: -249.748 Base-Backbone interact. energy: -0.328 local terms energy: -258.543525 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -866.512199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.512199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.512199 (E_RNA) where: Base-Base interactions energy: -596.774 where: short stacking energy: -255.592 Base-Backbone interact. energy: -0.273 local terms energy: -269.464924 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -85.712 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -834.729785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.729785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.729785 (E_RNA) where: Base-Base interactions energy: -560.122 where: short stacking energy: -237.370 Base-Backbone interact. energy: -0.275 local terms energy: -274.332555 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -791.507956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.507956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.507956 (E_RNA) where: Base-Base interactions energy: -532.989 where: short stacking energy: -235.394 Base-Backbone interact. energy: -2.766 local terms energy: -255.753345 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -71.027 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -736.661434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.661434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.661434 (E_RNA) where: Base-Base interactions energy: -501.820 where: short stacking energy: -225.254 Base-Backbone interact. energy: -1.752 local terms energy: -233.089102 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -59.981 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -666.554513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.554513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.554513 (E_RNA) where: Base-Base interactions energy: -448.254 where: short stacking energy: -192.466 Base-Backbone interact. energy: -1.199 local terms energy: -217.102364 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -60.838 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -647.554358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.554358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.554358 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -194.206 Base-Backbone interact. energy: -1.329 local terms energy: -200.181916 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -55.540 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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -483.768073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.768073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768073 (E_RNA) where: Base-Base interactions energy: -289.441 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.238 local terms energy: -194.088419 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -250.148446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.148446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.148446 (E_RNA) where: Base-Base interactions energy: -110.857 where: short stacking energy: -77.839 Base-Backbone interact. energy: 1.809 local terms energy: -141.101084 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -5.774 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -922.610967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.610967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.610967 (E_RNA) where: Base-Base interactions energy: -650.022 where: short stacking energy: -271.676 Base-Backbone interact. energy: -0.404 local terms energy: -272.185217 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -84.048 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: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -868.097660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.097660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.097660 (E_RNA) where: Base-Base interactions energy: -602.231 where: short stacking energy: -253.257 Base-Backbone interact. energy: -0.812 local terms energy: -265.054962 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -79.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -873.717489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.717489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.717489 (E_RNA) where: Base-Base interactions energy: -588.796 where: short stacking energy: -256.609 Base-Backbone interact. energy: -0.003 local terms energy: -284.918290 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -86.595 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: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -848.036409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.036409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.036409 (E_RNA) where: Base-Base interactions energy: -584.992 where: short stacking energy: -244.870 Base-Backbone interact. energy: 0.423 local terms energy: -263.467677 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -76.297 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -790.333380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.333380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.333380 (E_RNA) where: Base-Base interactions energy: -536.215 where: short stacking energy: -225.205 Base-Backbone interact. energy: 0.470 local terms energy: -254.588563 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -77.337 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -774.352018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.352018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.352018 (E_RNA) where: Base-Base interactions energy: -515.464 where: short stacking energy: -218.653 Base-Backbone interact. energy: -0.168 local terms energy: -258.720013 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -76.729 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -662.513496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.513496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.513496 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -186.792 Base-Backbone interact. energy: -1.720 local terms energy: -222.669534 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -55.069 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -641.417108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.417108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.417108 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -186.186 Base-Backbone interact. energy: -0.790 local terms energy: -214.016513 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -56.021 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -460.803197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.803197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.803197 (E_RNA) where: Base-Base interactions energy: -284.222 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.981 local terms energy: -175.600088 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -32.589 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -216.469921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.469921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.469921 (E_RNA) where: Base-Base interactions energy: -87.760 where: short stacking energy: -50.824 Base-Backbone interact. energy: -0.247 local terms energy: -128.462956 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: 4.215 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -935.443817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.443817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.443817 (E_RNA) where: Base-Base interactions energy: -670.282 where: short stacking energy: -269.186 Base-Backbone interact. energy: -0.117 local terms energy: -265.044934 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -89.636 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -897.546925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.546925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.546925 (E_RNA) where: Base-Base interactions energy: -614.717 where: short stacking energy: -264.335 Base-Backbone interact. energy: 0.330 local terms energy: -283.160214 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -84.982 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -854.017955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.017955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.017955 (E_RNA) where: Base-Base interactions energy: -602.694 where: short stacking energy: -255.177 Base-Backbone interact. energy: -0.832 local terms energy: -250.491829 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -80.933 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -848.722435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.722435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.722435 (E_RNA) where: Base-Base interactions energy: -585.270 where: short stacking energy: -252.240 Base-Backbone interact. energy: -0.816 local terms energy: -262.637377 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -79.704 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -737.026131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.026131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.026131 (E_RNA) where: Base-Base interactions energy: -493.731 where: short stacking energy: -213.118 Base-Backbone interact. energy: -0.414 local terms energy: -242.881012 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -60.214 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: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -763.591909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.591909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.591909 (E_RNA) where: Base-Base interactions energy: -517.910 where: short stacking energy: -219.958 Base-Backbone interact. energy: -0.234 local terms energy: -245.447803 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -70.213 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -674.702826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.702826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.702826 (E_RNA) where: Base-Base interactions energy: -448.950 where: short stacking energy: -203.438 Base-Backbone interact. energy: -0.160 local terms energy: -225.592819 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -61.797 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: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -579.133787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.133787 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -161.008 Base-Backbone interact. energy: 0.709 local terms energy: -206.900465 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -39.857 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -477.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.907467 (E_RNA) where: Base-Base interactions energy: -289.916 where: short stacking energy: -140.147 Base-Backbone interact. energy: -1.360 local terms energy: -186.631144 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -210.512645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.512645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.512645 (E_RNA) where: Base-Base interactions energy: -79.869 where: short stacking energy: -59.198 Base-Backbone interact. energy: 3.377 local terms energy: -134.020602 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: 12.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -929.050915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.050915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.050915 (E_RNA) where: Base-Base interactions energy: -658.759 where: short stacking energy: -258.021 Base-Backbone interact. energy: -1.099 local terms energy: -269.193549 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -84.943 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -881.401621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.401621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.401621 (E_RNA) where: Base-Base interactions energy: -597.820 where: short stacking energy: -262.514 Base-Backbone interact. energy: -0.844 local terms energy: -282.737919 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -90.255 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -867.140090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.140090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.140090 (E_RNA) where: Base-Base interactions energy: -583.207 where: short stacking energy: -261.531 Base-Backbone interact. energy: -0.247 local terms energy: -283.686415 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -85.014 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -834.277744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.277744 (E_RNA) where: Base-Base interactions energy: -571.941 where: short stacking energy: -252.327 Base-Backbone interact. energy: -0.161 local terms energy: -262.176110 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -78.131 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -827.556846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.556846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.556846 (E_RNA) where: Base-Base interactions energy: -579.152 where: short stacking energy: -251.408 Base-Backbone interact. energy: -0.139 local terms energy: -248.265591 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -725.828042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.828042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.828042 (E_RNA) where: Base-Base interactions energy: -497.020 where: short stacking energy: -202.670 Base-Backbone interact. energy: -0.623 local terms energy: -228.185736 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -57.739 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -658.391609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.391609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.391609 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -183.517 Base-Backbone interact. energy: -0.167 local terms energy: -221.235161 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -55.506 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: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -600.975308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.975308 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -154.895 Base-Backbone interact. energy: -1.518 local terms energy: -207.122164 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -44.781 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -502.218870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218870 (E_RNA) where: Base-Base interactions energy: -322.933 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.283 local terms energy: -179.002660 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -28.440 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -216.771649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.771649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.771649 (E_RNA) where: Base-Base interactions energy: -67.479 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.839 local terms energy: -148.453356 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -30.455 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -921.208564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.208564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.208564 (E_RNA) where: Base-Base interactions energy: -646.568 where: short stacking energy: -263.496 Base-Backbone interact. energy: -0.726 local terms energy: -273.915057 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -85.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -888.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.272481 (E_RNA) where: Base-Base interactions energy: -608.547 where: short stacking energy: -276.411 Base-Backbone interact. energy: -0.328 local terms energy: -279.397535 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -87.632 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -884.234493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.234493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.234493 (E_RNA) where: Base-Base interactions energy: -601.978 where: short stacking energy: -268.164 Base-Backbone interact. energy: -2.589 local terms energy: -279.667195 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -83.304 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: 375 Temperature: 1.050000 Total energy: -831.520261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.520261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.520261 (E_RNA) where: Base-Base interactions energy: -563.197 where: short stacking energy: -254.053 Base-Backbone interact. energy: -0.735 local terms energy: -267.588892 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -843.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.102746 (E_RNA) where: Base-Base interactions energy: -579.147 where: short stacking energy: -253.751 Base-Backbone interact. energy: 0.295 local terms energy: -264.250546 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -78.194 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -713.939582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.939582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.939582 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -207.015 Base-Backbone interact. energy: -0.464 local terms energy: -225.437268 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -58.876 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -659.588356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.588356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.588356 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -182.253 Base-Backbone interact. energy: -0.220 local terms energy: -228.107178 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -56.530 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -570.513107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.513107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513107 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -154.969 Base-Backbone interact. energy: -1.955 local terms energy: -186.661251 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -28.349 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -593.808677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808677 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -194.175 Base-Backbone interact. energy: 1.858 local terms energy: -200.759931 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -46.943 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: 375 Temperature: 1.350000 Total energy: -249.050411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.050411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.050411 (E_RNA) where: Base-Base interactions energy: -110.728 where: short stacking energy: -77.483 Base-Backbone interact. energy: 1.150 local terms energy: -139.471917 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: 6.158 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -928.569823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.569823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.569823 (E_RNA) where: Base-Base interactions energy: -640.094 where: short stacking energy: -258.539 Base-Backbone interact. energy: -0.433 local terms energy: -288.043024 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -80.055 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -874.734228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.734228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.734228 (E_RNA) where: Base-Base interactions energy: -598.387 where: short stacking energy: -262.810 Base-Backbone interact. energy: -0.051 local terms energy: -276.295695 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -80.531 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -867.884318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.884318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.884318 (E_RNA) where: Base-Base interactions energy: -587.528 where: short stacking energy: -252.300 Base-Backbone interact. energy: -0.493 local terms energy: -279.862687 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -80.596 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -824.413731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.413731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.413731 (E_RNA) where: Base-Base interactions energy: -563.201 where: short stacking energy: -245.995 Base-Backbone interact. energy: -0.076 local terms energy: -261.136044 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -73.618 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -817.957335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.957335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.957335 (E_RNA) where: Base-Base interactions energy: -554.844 where: short stacking energy: -221.802 Base-Backbone interact. energy: 1.916 local terms energy: -265.028556 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -59.508 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -73.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -730.394726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.394726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.394726 (E_RNA) where: Base-Base interactions energy: -499.496 where: short stacking energy: -213.508 Base-Backbone interact. energy: -0.046 local terms energy: -230.853179 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -656.687593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.687593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.687593 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -174.513 Base-Backbone interact. energy: -2.190 local terms energy: -213.134093 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -48.503 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: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -638.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.979806 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.016 local terms energy: -211.947414 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -49.875 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -554.870770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870770 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.024 local terms energy: -186.784515 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -242.878536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.878536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.878536 (E_RNA) where: Base-Base interactions energy: -120.947 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.317 local terms energy: -121.614462 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: 9.971 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -936.334928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.334928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.334928 (E_RNA) where: Base-Base interactions energy: -652.038 where: short stacking energy: -274.520 Base-Backbone interact. energy: -1.641 local terms energy: -282.655831 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -86.118 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -876.955226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.955226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.955226 (E_RNA) where: Base-Base interactions energy: -599.843 where: short stacking energy: -258.531 Base-Backbone interact. energy: -0.674 local terms energy: -276.437929 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -855.286566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.286566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.286566 (E_RNA) where: Base-Base interactions energy: -585.254 where: short stacking energy: -251.462 Base-Backbone interact. energy: -0.440 local terms energy: -269.592188 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -80.734 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -833.076327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.076327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.076327 (E_RNA) where: Base-Base interactions energy: -578.512 where: short stacking energy: -242.606 Base-Backbone interact. energy: -1.383 local terms energy: -253.180369 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -73.523 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -804.487088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.487088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.487088 (E_RNA) where: Base-Base interactions energy: -550.524 where: short stacking energy: -238.776 Base-Backbone interact. energy: -0.198 local terms energy: -253.765494 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -72.763 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: 377 Temperature: 1.150000 Total energy: -754.542960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.542960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.542960 (E_RNA) where: Base-Base interactions energy: -511.679 where: short stacking energy: -232.329 Base-Backbone interact. energy: -0.290 local terms energy: -242.573985 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -74.638 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -695.761702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.761702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.761702 (E_RNA) where: Base-Base interactions energy: -463.507 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.786 local terms energy: -231.468631 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -58.256 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: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -676.236984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.236984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.236984 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -190.153 Base-Backbone interact. energy: -0.874 local terms energy: -235.927082 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -52.198 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -562.523274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523274 (E_RNA) where: Base-Base interactions energy: -367.999 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.470 local terms energy: -194.054504 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -43.304 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: 377 Temperature: 1.350000 Total energy: -206.829058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.829058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.829058 (E_RNA) where: Base-Base interactions energy: -65.958 where: short stacking energy: -63.008 Base-Backbone interact. energy: 0.725 local terms energy: -141.596569 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.243 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -938.474585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.474585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.474585 (E_RNA) where: Base-Base interactions energy: -652.633 where: short stacking energy: -267.155 Base-Backbone interact. energy: -1.339 local terms energy: -284.502504 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -883.086515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.086515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.086515 (E_RNA) where: Base-Base interactions energy: -613.200 where: short stacking energy: -262.022 Base-Backbone interact. energy: -0.728 local terms energy: -269.158942 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -79.304 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -846.605332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.605332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.605332 (E_RNA) where: Base-Base interactions energy: -575.783 where: short stacking energy: -247.162 Base-Backbone interact. energy: 1.218 local terms energy: -272.040247 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -76.895 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -836.194981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.194981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.194981 (E_RNA) where: Base-Base interactions energy: -570.615 where: short stacking energy: -253.672 Base-Backbone interact. energy: -0.078 local terms energy: -265.501153 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -84.127 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -763.514070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.514070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.514070 (E_RNA) where: Base-Base interactions energy: -522.356 where: short stacking energy: -229.986 Base-Backbone interact. energy: -0.271 local terms energy: -240.887498 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -70.985 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: 378 Temperature: 1.150000 Total energy: -767.299657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.299657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.299657 (E_RNA) where: Base-Base interactions energy: -511.078 where: short stacking energy: -222.857 Base-Backbone interact. energy: -0.658 local terms energy: -255.563273 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -74.296 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -676.831591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.831591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.831591 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -199.668 Base-Backbone interact. energy: -0.529 local terms energy: -226.824010 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -57.619 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -684.873205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.873205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.873205 (E_RNA) where: Base-Base interactions energy: -465.930 where: short stacking energy: -194.534 Base-Backbone interact. energy: -1.298 local terms energy: -217.645233 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -56.903 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: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -592.433622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433622 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.190 local terms energy: -209.643497 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -35.903 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -224.078702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.078702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.078702 (E_RNA) where: Base-Base interactions energy: -89.513 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.229 local terms energy: -134.336890 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: 8.423 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -937.422643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.422643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.422643 (E_RNA) where: Base-Base interactions energy: -649.651 where: short stacking energy: -268.700 Base-Backbone interact. energy: -0.769 local terms energy: -287.002235 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -86.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -890.382168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.382168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.382168 (E_RNA) where: Base-Base interactions energy: -624.065 where: short stacking energy: -266.903 Base-Backbone interact. energy: -1.239 local terms energy: -265.078323 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -81.826 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: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -862.658440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.658440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.658440 (E_RNA) where: Base-Base interactions energy: -598.930 where: short stacking energy: -266.423 Base-Backbone interact. energy: -0.064 local terms energy: -263.664402 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -82.830 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -836.772012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.772012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.772012 (E_RNA) where: Base-Base interactions energy: -570.971 where: short stacking energy: -251.380 Base-Backbone interact. energy: 0.877 local terms energy: -266.678235 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -79.565 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: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -796.735460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.735460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.735460 (E_RNA) where: Base-Base interactions energy: -523.902 where: short stacking energy: -240.297 Base-Backbone interact. energy: -0.729 local terms energy: -272.103737 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -71.375 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -744.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.851533 (E_RNA) where: Base-Base interactions energy: -496.607 where: short stacking energy: -203.532 Base-Backbone interact. energy: -0.168 local terms energy: -248.075959 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -68.775 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -677.536377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.536377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.536377 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -184.554 Base-Backbone interact. energy: 0.324 local terms energy: -238.756763 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -717.841432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.841432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.841432 (E_RNA) where: Base-Base interactions energy: -490.268 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.283 local terms energy: -227.290603 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -60.618 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -498.701444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.701444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.701444 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -147.870 Base-Backbone interact. energy: 0.461 local terms energy: -185.741705 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -28.569 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: 379 Temperature: 1.350000 Total energy: -216.078476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.078476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.078476 (E_RNA) where: Base-Base interactions energy: -78.610 where: short stacking energy: -77.232 Base-Backbone interact. energy: 0.864 local terms energy: -138.332129 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: 0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -909.522559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.522559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.522559 (E_RNA) where: Base-Base interactions energy: -623.149 where: short stacking energy: -255.814 Base-Backbone interact. energy: -0.980 local terms energy: -285.394343 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -81.343 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -887.399411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.399411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.399411 (E_RNA) where: Base-Base interactions energy: -603.937 where: short stacking energy: -261.859 Base-Backbone interact. energy: -0.130 local terms energy: -283.332971 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -80.209 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -860.912765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.912765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.912765 (E_RNA) where: Base-Base interactions energy: -582.709 where: short stacking energy: -247.552 Base-Backbone interact. energy: -0.517 local terms energy: -277.686205 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -76.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -867.371265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.371265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.371265 (E_RNA) where: Base-Base interactions energy: -588.424 where: short stacking energy: -250.520 Base-Backbone interact. energy: -1.019 local terms energy: -277.927553 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -79.182 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -770.871197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.871197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.871197 (E_RNA) where: Base-Base interactions energy: -521.691 where: short stacking energy: -227.036 Base-Backbone interact. energy: 0.681 local terms energy: -249.861610 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -728.027929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.027929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.027929 (E_RNA) where: Base-Base interactions energy: -487.325 where: short stacking energy: -203.280 Base-Backbone interact. energy: -0.627 local terms energy: -240.076061 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -66.215 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -734.799156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.799156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.799156 (E_RNA) where: Base-Base interactions energy: -496.999 where: short stacking energy: -216.806 Base-Backbone interact. energy: 0.022 local terms energy: -237.822625 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -71.657 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -671.424985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.424985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.424985 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -198.558 Base-Backbone interact. energy: 0.345 local terms energy: -226.650966 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -517.943720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.943720 (E_RNA) where: Base-Base interactions energy: -317.140 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.079 local terms energy: -200.725278 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -214.813681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.813681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.813681 (E_RNA) where: Base-Base interactions energy: -63.679 where: short stacking energy: -36.880 Base-Backbone interact. energy: -1.739 local terms energy: -149.394903 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: 4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -933.678658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.678658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.678658 (E_RNA) where: Base-Base interactions energy: -647.966 where: short stacking energy: -278.517 Base-Backbone interact. energy: -1.493 local terms energy: -284.219684 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -87.058 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -891.035565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.035565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.035565 (E_RNA) where: Base-Base interactions energy: -624.748 where: short stacking energy: -276.211 Base-Backbone interact. energy: -0.144 local terms energy: -266.143071 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -84.348 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: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -853.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.346035 (E_RNA) where: Base-Base interactions energy: -582.382 where: short stacking energy: -260.800 Base-Backbone interact. energy: -0.015 local terms energy: -270.949162 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -81.464 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -860.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.916295 (E_RNA) where: Base-Base interactions energy: -580.944 where: short stacking energy: -244.998 Base-Backbone interact. energy: -0.341 local terms energy: -279.630924 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -78.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -759.939237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.939237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.939237 (E_RNA) where: Base-Base interactions energy: -507.106 where: short stacking energy: -223.207 Base-Backbone interact. energy: -0.365 local terms energy: -252.468364 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -71.031 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -738.870173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.870173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.870173 (E_RNA) where: Base-Base interactions energy: -497.820 where: short stacking energy: -215.083 Base-Backbone interact. energy: -0.454 local terms energy: -240.596031 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -62.529 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -695.538976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.538976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.538976 (E_RNA) where: Base-Base interactions energy: -466.046 where: short stacking energy: -202.311 Base-Backbone interact. energy: -0.472 local terms energy: -229.020694 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -535.059067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.059067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.059067 (E_RNA) where: Base-Base interactions energy: -342.869 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.612 local terms energy: -191.578143 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -31.650 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -610.310275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310275 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -175.367 Base-Backbone interact. energy: 0.336 local terms energy: -196.604228 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -45.057 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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -227.399059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.399059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.399059 (E_RNA) where: Base-Base interactions energy: -83.138 where: short stacking energy: -54.183 Base-Backbone interact. energy: -1.719 local terms energy: -142.542762 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: 8.207 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -931.589589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.589589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.589589 (E_RNA) where: Base-Base interactions energy: -652.920 where: short stacking energy: -280.619 Base-Backbone interact. energy: 1.231 local terms energy: -279.900619 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -86.873 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -889.556837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.556837 (E_RNA) where: Base-Base interactions energy: -604.766 where: short stacking energy: -257.946 Base-Backbone interact. energy: -0.267 local terms energy: -284.524380 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -79.271 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: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -856.379132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.379132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.379132 (E_RNA) where: Base-Base interactions energy: -596.577 where: short stacking energy: -251.088 Base-Backbone interact. energy: -0.287 local terms energy: -259.515364 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -78.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -847.520261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.520261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.520261 (E_RNA) where: Base-Base interactions energy: -586.281 where: short stacking energy: -231.990 Base-Backbone interact. energy: -1.481 local terms energy: -259.758145 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -760.745363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.745363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.745363 (E_RNA) where: Base-Base interactions energy: -528.581 where: short stacking energy: -225.563 Base-Backbone interact. energy: -0.325 local terms energy: -231.839608 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -63.874 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -739.527607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.527607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.527607 (E_RNA) where: Base-Base interactions energy: -517.010 where: short stacking energy: -223.946 Base-Backbone interact. energy: -0.302 local terms energy: -222.215530 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -663.788564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.788564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.788564 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -188.524 Base-Backbone interact. energy: 0.272 local terms energy: -218.582845 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -54.578 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -525.636948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636948 (E_RNA) where: Base-Base interactions energy: -327.788 where: short stacking energy: -147.085 Base-Backbone interact. energy: -1.414 local terms energy: -196.434261 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -33.657 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -575.617725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617725 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.807 local terms energy: -193.361016 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -38.970 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: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -223.968082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968082 (E_RNA) where: Base-Base interactions energy: -87.417 where: short stacking energy: -63.092 Base-Backbone interact. energy: 0.584 local terms energy: -137.134257 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -939.375323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.375323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.375323 (E_RNA) where: Base-Base interactions energy: -653.832 where: short stacking energy: -279.884 Base-Backbone interact. energy: -0.774 local terms energy: -284.768870 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -87.320 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -909.032765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.032765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.032765 (E_RNA) where: Base-Base interactions energy: -632.806 where: short stacking energy: -259.959 Base-Backbone interact. energy: -0.262 local terms energy: -275.964890 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -82.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -852.395475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.395475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.395475 (E_RNA) where: Base-Base interactions energy: -590.578 where: short stacking energy: -250.066 Base-Backbone interact. energy: -0.148 local terms energy: -261.668974 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -82.778 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -842.038833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.038833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.038833 (E_RNA) where: Base-Base interactions energy: -594.269 where: short stacking energy: -246.840 Base-Backbone interact. energy: -0.733 local terms energy: -247.036841 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -76.097 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -799.235633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.235633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.235633 (E_RNA) where: Base-Base interactions energy: -548.085 where: short stacking energy: -225.507 Base-Backbone interact. energy: 0.115 local terms energy: -251.265325 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -74.413 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: 383 Temperature: 1.150000 Total energy: -745.299563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.299563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.299563 (E_RNA) where: Base-Base interactions energy: -490.659 where: short stacking energy: -211.184 Base-Backbone interact. energy: -0.565 local terms energy: -254.076359 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -70.086 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -659.109962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.109962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.109962 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -189.248 Base-Backbone interact. energy: -0.361 local terms energy: -219.564714 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -626.333378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.333378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.333378 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -176.965 Base-Backbone interact. energy: -0.223 local terms energy: -215.271601 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -57.836 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -519.367624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.367624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.367624 (E_RNA) where: Base-Base interactions energy: -336.012 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.911 local terms energy: -182.444167 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -32.216 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: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -209.210187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.210187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.210187 (E_RNA) where: Base-Base interactions energy: -71.279 where: short stacking energy: -47.589 Base-Backbone interact. energy: -0.792 local terms energy: -137.139218 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: 11.173 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -923.951093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.951093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.951093 (E_RNA) where: Base-Base interactions energy: -641.136 where: short stacking energy: -270.991 Base-Backbone interact. energy: -0.168 local terms energy: -282.647241 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -85.905 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -910.998911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.998911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.998911 (E_RNA) where: Base-Base interactions energy: -627.350 where: short stacking energy: -276.957 Base-Backbone interact. energy: -0.675 local terms energy: -282.974512 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -91.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -875.769794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.769794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.769794 (E_RNA) where: Base-Base interactions energy: -602.564 where: short stacking energy: -268.938 Base-Backbone interact. energy: -0.338 local terms energy: -272.867674 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -816.552076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.552076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.552076 (E_RNA) where: Base-Base interactions energy: -555.549 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.818 local terms energy: -260.185385 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -794.405628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.405628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.405628 (E_RNA) where: Base-Base interactions energy: -542.212 where: short stacking energy: -227.420 Base-Backbone interact. energy: 0.098 local terms energy: -252.291459 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -746.917141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.917141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.917141 (E_RNA) where: Base-Base interactions energy: -509.262 where: short stacking energy: -223.227 Base-Backbone interact. energy: 0.278 local terms energy: -237.932981 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -673.681263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.681263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.681263 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -205.133 Base-Backbone interact. energy: -0.699 local terms energy: -227.420404 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -60.419 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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -595.344830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.344830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344830 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -174.395 Base-Backbone interact. energy: 0.149 local terms energy: -202.434345 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -43.601 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -514.730900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.730900 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -128.717 Base-Backbone interact. energy: -0.284 local terms energy: -196.144061 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -29.592 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -197.134800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.134800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.134800 (E_RNA) where: Base-Base interactions energy: -63.580 where: short stacking energy: -50.163 Base-Backbone interact. energy: 1.943 local terms energy: -135.497705 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: 7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -914.952477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.952477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.952477 (E_RNA) where: Base-Base interactions energy: -624.463 where: short stacking energy: -265.098 Base-Backbone interact. energy: -0.037 local terms energy: -290.452038 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -83.260 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -903.835225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.835225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.835225 (E_RNA) where: Base-Base interactions energy: -618.638 where: short stacking energy: -253.248 Base-Backbone interact. energy: -1.977 local terms energy: -283.219792 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -83.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -861.940526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.940526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.940526 (E_RNA) where: Base-Base interactions energy: -599.039 where: short stacking energy: -257.242 Base-Backbone interact. energy: -0.237 local terms energy: -262.664932 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -78.463 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -836.136412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.136412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.136412 (E_RNA) where: Base-Base interactions energy: -583.963 where: short stacking energy: -235.434 Base-Backbone interact. energy: -1.166 local terms energy: -251.007347 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -69.143 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -812.018327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.018327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.018327 (E_RNA) where: Base-Base interactions energy: -583.259 where: short stacking energy: -225.522 Base-Backbone interact. energy: -1.284 local terms energy: -227.475442 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -65.780 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: 385 Temperature: 1.150000 Total energy: -728.750290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.750290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.750290 (E_RNA) where: Base-Base interactions energy: -492.909 where: short stacking energy: -218.050 Base-Backbone interact. energy: -0.247 local terms energy: -235.594334 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -73.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -659.163730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.163730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.163730 (E_RNA) where: Base-Base interactions energy: -460.294 where: short stacking energy: -188.493 Base-Backbone interact. energy: -0.728 local terms energy: -198.141405 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -47.943 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -607.573355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573355 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.343 local terms energy: -215.307405 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -50.177 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -513.528971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.528971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.528971 (E_RNA) where: Base-Base interactions energy: -319.683 where: short stacking energy: -137.020 Base-Backbone interact. energy: -2.803 local terms energy: -191.042239 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -29.266 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -212.225813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.225813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.225813 (E_RNA) where: Base-Base interactions energy: -92.478 where: short stacking energy: -56.145 Base-Backbone interact. energy: 0.610 local terms energy: -120.357971 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -13.858 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -910.016566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.016566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.016566 (E_RNA) where: Base-Base interactions energy: -633.259 where: short stacking energy: -265.180 Base-Backbone interact. energy: -1.365 local terms energy: -275.391625 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -83.847 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -901.546695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.546695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.546695 (E_RNA) where: Base-Base interactions energy: -636.233 where: short stacking energy: -261.696 Base-Backbone interact. energy: -0.602 local terms energy: -264.711029 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -79.952 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -854.998903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.998903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.998903 (E_RNA) where: Base-Base interactions energy: -583.674 where: short stacking energy: -254.579 Base-Backbone interact. energy: -0.084 local terms energy: -271.240901 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -84.399 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -835.905788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.905788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.905788 (E_RNA) where: Base-Base interactions energy: -570.913 where: short stacking energy: -250.942 Base-Backbone interact. energy: -0.013 local terms energy: -264.980000 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -77.929 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -801.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.993368 (E_RNA) where: Base-Base interactions energy: -543.897 where: short stacking energy: -226.732 Base-Backbone interact. energy: -1.332 local terms energy: -256.763909 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -74.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -736.827417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.827417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.827417 (E_RNA) where: Base-Base interactions energy: -496.426 where: short stacking energy: -213.586 Base-Backbone interact. energy: -0.207 local terms energy: -240.193986 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -61.411 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: 386 Temperature: 1.200000 Total energy: -647.036598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.036598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.036598 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -184.456 Base-Backbone interact. energy: -0.717 local terms energy: -211.055219 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -48.797 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -569.041323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.041323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041323 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -165.564 Base-Backbone interact. energy: -1.203 local terms energy: -192.390309 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -42.602 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -487.891594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.891594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.891594 (E_RNA) where: Base-Base interactions energy: -302.334 where: short stacking energy: -125.174 Base-Backbone interact. energy: -1.109 local terms energy: -184.449089 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -26.021 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -234.705792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.705792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.705792 (E_RNA) where: Base-Base interactions energy: -96.996 where: short stacking energy: -74.695 Base-Backbone interact. energy: 2.799 local terms energy: -140.508471 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -912.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.143384 (E_RNA) where: Base-Base interactions energy: -633.245 where: short stacking energy: -258.595 Base-Backbone interact. energy: -1.878 local terms energy: -277.019750 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -79.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -910.682821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.682821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.682821 (E_RNA) where: Base-Base interactions energy: -637.602 where: short stacking energy: -266.484 Base-Backbone interact. energy: -0.385 local terms energy: -272.696031 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -77.218 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -853.692588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.692588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.692588 (E_RNA) where: Base-Base interactions energy: -580.309 where: short stacking energy: -239.267 Base-Backbone interact. energy: -0.463 local terms energy: -272.920640 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -77.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -838.483669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.483669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.483669 (E_RNA) where: Base-Base interactions energy: -578.607 where: short stacking energy: -244.897 Base-Backbone interact. energy: 0.224 local terms energy: -260.100004 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -75.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -830.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.452098 (E_RNA) where: Base-Base interactions energy: -573.414 where: short stacking energy: -245.106 Base-Backbone interact. energy: -0.445 local terms energy: -256.593817 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -75.910 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -746.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.143854 (E_RNA) where: Base-Base interactions energy: -513.315 where: short stacking energy: -216.666 Base-Backbone interact. energy: -1.270 local terms energy: -231.559013 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -63.209 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -738.979290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.979290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.979290 (E_RNA) where: Base-Base interactions energy: -510.110 where: short stacking energy: -203.083 Base-Backbone interact. energy: 0.493 local terms energy: -229.362626 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -64.632 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -567.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637962 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -158.955 Base-Backbone interact. energy: 0.155 local terms energy: -190.128279 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -586.644035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644035 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -169.942 Base-Backbone interact. energy: 0.262 local terms energy: -202.829295 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -221.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.466721 (E_RNA) where: Base-Base interactions energy: -85.850 where: short stacking energy: -55.367 Base-Backbone interact. energy: 0.522 local terms energy: -136.139079 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: 8.368 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -924.260749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.260749 (E_RNA) where: Base-Base interactions energy: -641.204 where: short stacking energy: -262.285 Base-Backbone interact. energy: -0.546 local terms energy: -282.510823 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -77.361 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -895.636530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.636530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.636530 (E_RNA) where: Base-Base interactions energy: -616.391 where: short stacking energy: -264.729 Base-Backbone interact. energy: -0.909 local terms energy: -278.335783 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -82.860 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -867.640063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.640063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.640063 (E_RNA) where: Base-Base interactions energy: -597.362 where: short stacking energy: -268.252 Base-Backbone interact. energy: 0.957 local terms energy: -271.235176 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -83.125 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -832.239001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.239001 (E_RNA) where: Base-Base interactions energy: -567.381 where: short stacking energy: -238.669 Base-Backbone interact. energy: -0.386 local terms energy: -264.471082 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -818.609060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.609060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.609060 (E_RNA) where: Base-Base interactions energy: -568.200 where: short stacking energy: -239.445 Base-Backbone interact. energy: -0.119 local terms energy: -250.290792 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -75.734 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -741.442575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.442575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.442575 (E_RNA) where: Base-Base interactions energy: -506.914 where: short stacking energy: -203.061 Base-Backbone interact. energy: 0.688 local terms energy: -235.216617 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -59.221 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -741.567655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.567655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.567655 (E_RNA) where: Base-Base interactions energy: -503.705 where: short stacking energy: -225.851 Base-Backbone interact. energy: -0.478 local terms energy: -237.384215 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -66.004 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -552.042704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.042704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042704 (E_RNA) where: Base-Base interactions energy: -350.349 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.048 local terms energy: -201.645333 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -36.116 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -581.830125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830125 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -167.650 Base-Backbone interact. energy: -2.308 local terms energy: -196.700518 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -217.985661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.985661 (E_RNA) where: Base-Base interactions energy: -76.876 where: short stacking energy: -59.598 Base-Backbone interact. energy: 0.617 local terms energy: -141.727084 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: 6.485 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -925.438397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.438397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.438397 (E_RNA) where: Base-Base interactions energy: -650.183 where: short stacking energy: -268.653 Base-Backbone interact. energy: -0.169 local terms energy: -275.087044 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -83.088 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -910.840723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.840723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.840723 (E_RNA) where: Base-Base interactions energy: -636.615 where: short stacking energy: -270.839 Base-Backbone interact. energy: 1.493 local terms energy: -275.718870 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -86.137 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: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -866.814877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.814877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.814877 (E_RNA) where: Base-Base interactions energy: -594.450 where: short stacking energy: -264.544 Base-Backbone interact. energy: 2.123 local terms energy: -274.488635 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -81.432 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -831.439180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.439180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.439180 (E_RNA) where: Base-Base interactions energy: -573.624 where: short stacking energy: -234.824 Base-Backbone interact. energy: -0.623 local terms energy: -257.191807 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -77.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -844.560130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.560130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.560130 (E_RNA) where: Base-Base interactions energy: -587.263 where: short stacking energy: -249.766 Base-Backbone interact. energy: -1.036 local terms energy: -256.261098 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -74.514 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -758.101687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.101687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.101687 (E_RNA) where: Base-Base interactions energy: -526.506 where: short stacking energy: -223.951 Base-Backbone interact. energy: -0.125 local terms energy: -231.470144 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -64.759 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -715.814979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.814979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.814979 (E_RNA) where: Base-Base interactions energy: -487.282 where: short stacking energy: -202.798 Base-Backbone interact. energy: -0.248 local terms energy: -228.285461 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -68.395 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -611.267526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.267526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267526 (E_RNA) where: Base-Base interactions energy: -381.304 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.103 local terms energy: -229.860227 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -502.482058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.482058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482058 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.883 local terms energy: -182.304865 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -25.762 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: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -211.791130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.791130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.791130 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -66.197 Base-Backbone interact. energy: -0.431 local terms energy: -144.760957 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -0.849 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -932.981808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.981808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.981808 (E_RNA) where: Base-Base interactions energy: -644.685 where: short stacking energy: -280.085 Base-Backbone interact. energy: -0.394 local terms energy: -287.903701 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -89.324 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -911.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.310351 (E_RNA) where: Base-Base interactions energy: -630.388 where: short stacking energy: -271.821 Base-Backbone interact. energy: 1.850 local terms energy: -282.772797 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -860.645605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.645605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.645605 (E_RNA) where: Base-Base interactions energy: -583.470 where: short stacking energy: -254.515 Base-Backbone interact. energy: -0.777 local terms energy: -276.398703 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -839.311865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.311865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.311865 (E_RNA) where: Base-Base interactions energy: -569.039 where: short stacking energy: -244.052 Base-Backbone interact. energy: -0.869 local terms energy: -269.404054 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -79.015 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -827.030425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.030425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.030425 (E_RNA) where: Base-Base interactions energy: -577.110 where: short stacking energy: -244.315 Base-Backbone interact. energy: -0.325 local terms energy: -249.595762 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -753.120635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.120635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.120635 (E_RNA) where: Base-Base interactions energy: -507.666 where: short stacking energy: -217.024 Base-Backbone interact. energy: 0.700 local terms energy: -246.154897 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -710.959400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.959400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.959400 (E_RNA) where: Base-Base interactions energy: -473.889 where: short stacking energy: -210.768 Base-Backbone interact. energy: -0.965 local terms energy: -236.104735 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -68.970 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -589.896283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896283 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.334 local terms energy: -198.749393 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -45.248 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: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -579.839560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839560 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.201 local terms energy: -207.832629 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -40.345 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -206.748779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.748779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.748779 (E_RNA) where: Base-Base interactions energy: -59.620 where: short stacking energy: -59.620 Base-Backbone interact. energy: -1.089 local terms energy: -146.039564 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: 8.326 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -929.774956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.774956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.774956 (E_RNA) where: Base-Base interactions energy: -649.684 where: short stacking energy: -263.928 Base-Backbone interact. energy: -0.706 local terms energy: -279.384939 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -62.505 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -80.812 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -922.154603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.154603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.154603 (E_RNA) where: Base-Base interactions energy: -637.853 where: short stacking energy: -256.868 Base-Backbone interact. energy: -0.320 local terms energy: -283.982132 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -82.373 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -859.955939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.955939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.955939 (E_RNA) where: Base-Base interactions energy: -602.036 where: short stacking energy: -252.021 Base-Backbone interact. energy: -0.232 local terms energy: -257.687260 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -75.860 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -815.391596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.391596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.391596 (E_RNA) where: Base-Base interactions energy: -579.891 where: short stacking energy: -232.349 Base-Backbone interact. energy: -0.713 local terms energy: -234.787187 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -67.773 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -829.075053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.075053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.075053 (E_RNA) where: Base-Base interactions energy: -568.258 where: short stacking energy: -244.713 Base-Backbone interact. energy: -0.217 local terms energy: -260.600333 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -78.636 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -762.877251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.877251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.877251 (E_RNA) where: Base-Base interactions energy: -514.720 where: short stacking energy: -219.849 Base-Backbone interact. energy: -1.537 local terms energy: -246.620307 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -705.265128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.265128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.265128 (E_RNA) where: Base-Base interactions energy: -461.558 where: short stacking energy: -202.807 Base-Backbone interact. energy: -0.380 local terms energy: -243.327624 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -63.241 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -579.795857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795857 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.915 local terms energy: -187.097088 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -48.333 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -547.415381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415381 (E_RNA) where: Base-Base interactions energy: -356.128 where: short stacking energy: -162.846 Base-Backbone interact. energy: -1.107 local terms energy: -190.180075 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -41.268 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -254.353437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.353437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.353437 (E_RNA) where: Base-Base interactions energy: -117.592 where: short stacking energy: -60.560 Base-Backbone interact. energy: 1.627 local terms energy: -138.388570 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: 7.923 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: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -912.954269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.954269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.954269 (E_RNA) where: Base-Base interactions energy: -628.948 where: short stacking energy: -256.200 Base-Backbone interact. energy: -0.670 local terms energy: -283.336545 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -81.075 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -906.234420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.234420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.234420 (E_RNA) where: Base-Base interactions energy: -630.330 where: short stacking energy: -267.248 Base-Backbone interact. energy: -0.315 local terms energy: -275.590064 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -80.514 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -865.581318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.581318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.581318 (E_RNA) where: Base-Base interactions energy: -602.358 where: short stacking energy: -249.213 Base-Backbone interact. energy: -0.446 local terms energy: -262.777797 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -76.607 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -854.189553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.189553 (E_RNA) where: Base-Base interactions energy: -576.776 where: short stacking energy: -240.755 Base-Backbone interact. energy: -0.693 local terms energy: -276.720295 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -82.889 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -799.704902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.704902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.704902 (E_RNA) where: Base-Base interactions energy: -533.327 where: short stacking energy: -235.275 Base-Backbone interact. energy: -0.423 local terms energy: -265.954737 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -84.144 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -746.020744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.020744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.020744 (E_RNA) where: Base-Base interactions energy: -502.244 where: short stacking energy: -208.102 Base-Backbone interact. energy: -0.190 local terms energy: -243.586135 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -69.374 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -693.359661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.359661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.359661 (E_RNA) where: Base-Base interactions energy: -473.302 where: short stacking energy: -194.712 Base-Backbone interact. energy: -1.459 local terms energy: -218.598717 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -57.199 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -564.990491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990491 (E_RNA) where: Base-Base interactions energy: -356.100 where: short stacking energy: -183.562 Base-Backbone interact. energy: -0.497 local terms energy: -208.393490 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -491.254212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.254212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254212 (E_RNA) where: Base-Base interactions energy: -308.298 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.998 local terms energy: -181.958127 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -311.537729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.537729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.537729 (E_RNA) where: Base-Base interactions energy: -162.039 where: short stacking energy: -90.192 Base-Backbone interact. energy: 0.788 local terms energy: -150.287098 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -904.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.097265 (E_RNA) where: Base-Base interactions energy: -616.645 where: short stacking energy: -259.219 Base-Backbone interact. energy: -0.949 local terms energy: -286.503876 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -896.182756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.182756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.182756 (E_RNA) where: Base-Base interactions energy: -623.148 where: short stacking energy: -256.684 Base-Backbone interact. energy: -0.125 local terms energy: -272.909382 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -85.952 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -865.459915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.459915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.459915 (E_RNA) where: Base-Base interactions energy: -597.173 where: short stacking energy: -251.268 Base-Backbone interact. energy: -0.785 local terms energy: -267.501618 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -77.353 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -832.830709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.830709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.830709 (E_RNA) where: Base-Base interactions energy: -579.339 where: short stacking energy: -245.082 Base-Backbone interact. energy: -0.658 local terms energy: -252.833826 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -73.326 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -800.947776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.947776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.947776 (E_RNA) where: Base-Base interactions energy: -560.541 where: short stacking energy: -225.863 Base-Backbone interact. energy: -1.169 local terms energy: -239.237108 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -74.225 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: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -763.575996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.575996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.575996 (E_RNA) where: Base-Base interactions energy: -515.467 where: short stacking energy: -223.478 Base-Backbone interact. energy: 0.217 local terms energy: -248.326075 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -71.686 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -707.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.017782 (E_RNA) where: Base-Base interactions energy: -481.158 where: short stacking energy: -198.923 Base-Backbone interact. energy: -1.087 local terms energy: -224.773091 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -57.323 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: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -517.822096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.822096 (E_RNA) where: Base-Base interactions energy: -319.665 where: short stacking energy: -153.453 Base-Backbone interact. energy: -1.081 local terms energy: -197.075585 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -470.548944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.548944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.548944 (E_RNA) where: Base-Base interactions energy: -304.811 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.773 local terms energy: -164.965702 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -259.195617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.195617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.195617 (E_RNA) where: Base-Base interactions energy: -119.699 where: short stacking energy: -64.502 Base-Backbone interact. energy: -1.635 local terms energy: -137.861389 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -15.840 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -901.475402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.475402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.475402 (E_RNA) where: Base-Base interactions energy: -635.245 where: short stacking energy: -257.794 Base-Backbone interact. energy: -0.190 local terms energy: -266.039520 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -77.703 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -893.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.926702 (E_RNA) where: Base-Base interactions energy: -606.726 where: short stacking energy: -257.519 Base-Backbone interact. energy: -0.977 local terms energy: -286.224147 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -83.856 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -843.488757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.488757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.488757 (E_RNA) where: Base-Base interactions energy: -591.963 where: short stacking energy: -261.551 Base-Backbone interact. energy: -0.296 local terms energy: -251.229665 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -73.654 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: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -850.645112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.645112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.645112 (E_RNA) where: Base-Base interactions energy: -579.160 where: short stacking energy: -255.436 Base-Backbone interact. energy: -0.447 local terms energy: -271.037344 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -77.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -811.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.594031 (E_RNA) where: Base-Base interactions energy: -555.838 where: short stacking energy: -241.068 Base-Backbone interact. energy: -0.025 local terms energy: -255.731682 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -82.270 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -765.627679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.627679 (E_RNA) where: Base-Base interactions energy: -530.321 where: short stacking energy: -232.331 Base-Backbone interact. energy: -0.953 local terms energy: -234.353138 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -717.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.135381 (E_RNA) where: Base-Base interactions energy: -496.897 where: short stacking energy: -202.428 Base-Backbone interact. energy: -0.105 local terms energy: -220.133830 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -55.457 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -527.203208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.203208 (E_RNA) where: Base-Base interactions energy: -333.119 where: short stacking energy: -160.782 Base-Backbone interact. energy: 0.234 local terms energy: -194.317605 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -37.362 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -465.147602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.147602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.147602 (E_RNA) where: Base-Base interactions energy: -300.031 where: short stacking energy: -139.302 Base-Backbone interact. energy: 2.053 local terms energy: -167.170134 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -34.933 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -209.546311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.546311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.546311 (E_RNA) where: Base-Base interactions energy: -72.162 where: short stacking energy: -68.056 Base-Backbone interact. energy: -1.019 local terms energy: -136.365796 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: 1.340 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -903.340468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.340468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.340468 (E_RNA) where: Base-Base interactions energy: -622.740 where: short stacking energy: -265.476 Base-Backbone interact. energy: -1.509 local terms energy: -279.091598 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -84.819 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -897.580799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.580799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.580799 (E_RNA) where: Base-Base interactions energy: -620.145 where: short stacking energy: -265.686 Base-Backbone interact. energy: -0.159 local terms energy: -277.276287 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -85.242 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -846.299335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.299335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.299335 (E_RNA) where: Base-Base interactions energy: -574.188 where: short stacking energy: -259.499 Base-Backbone interact. energy: -0.204 local terms energy: -271.907818 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -80.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -833.846218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.846218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.846218 (E_RNA) where: Base-Base interactions energy: -568.454 where: short stacking energy: -256.524 Base-Backbone interact. energy: -0.467 local terms energy: -264.925527 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -78.815 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -818.090130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.090130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.090130 (E_RNA) where: Base-Base interactions energy: -558.891 where: short stacking energy: -240.028 Base-Backbone interact. energy: -0.130 local terms energy: -259.069675 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -85.157 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -754.271909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.271909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.271909 (E_RNA) where: Base-Base interactions energy: -513.608 where: short stacking energy: -218.617 Base-Backbone interact. energy: -0.436 local terms energy: -240.227906 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -706.923940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.923940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.923940 (E_RNA) where: Base-Base interactions energy: -470.570 where: short stacking energy: -193.223 Base-Backbone interact. energy: -0.642 local terms energy: -235.711784 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -527.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013154 (E_RNA) where: Base-Base interactions energy: -322.479 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.490 local terms energy: -204.044625 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -468.361970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.361970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.361970 (E_RNA) where: Base-Base interactions energy: -286.717 where: short stacking energy: -128.679 Base-Backbone interact. energy: 0.033 local terms energy: -181.677511 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -32.577 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -219.702067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.702067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.702067 (E_RNA) where: Base-Base interactions energy: -71.346 where: short stacking energy: -58.812 Base-Backbone interact. energy: -0.633 local terms energy: -147.722548 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: 5.472 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -912.904093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.904093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.904093 (E_RNA) where: Base-Base interactions energy: -628.621 where: short stacking energy: -266.269 Base-Backbone interact. energy: -0.349 local terms energy: -283.934239 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -83.893 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: 396 Temperature: 0.950000 Total energy: -912.877017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.877017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.877017 (E_RNA) where: Base-Base interactions energy: -638.087 where: short stacking energy: -270.299 Base-Backbone interact. energy: 0.872 local terms energy: -275.662384 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -87.387 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -851.071568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.071568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.071568 (E_RNA) where: Base-Base interactions energy: -600.670 where: short stacking energy: -256.803 Base-Backbone interact. energy: -0.902 local terms energy: -249.500431 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -80.902 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -836.653412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.653412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.653412 (E_RNA) where: Base-Base interactions energy: -575.711 where: short stacking energy: -253.449 Base-Backbone interact. energy: 0.981 local terms energy: -261.923353 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -79.444 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -807.662864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.662864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.662864 (E_RNA) where: Base-Base interactions energy: -557.305 where: short stacking energy: -228.852 Base-Backbone interact. energy: -0.212 local terms energy: -250.146112 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -744.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.049573 (E_RNA) where: Base-Base interactions energy: -516.866 where: short stacking energy: -225.323 Base-Backbone interact. energy: -0.290 local terms energy: -226.894289 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -75.657 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -722.529612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.529612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.529612 (E_RNA) where: Base-Base interactions energy: -495.280 where: short stacking energy: -207.654 Base-Backbone interact. energy: -0.852 local terms energy: -226.397725 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -69.846 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -530.953042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.953042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953042 (E_RNA) where: Base-Base interactions energy: -345.849 where: short stacking energy: -151.448 Base-Backbone interact. energy: 0.014 local terms energy: -185.118226 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -504.759009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.759009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.759009 (E_RNA) where: Base-Base interactions energy: -314.722 where: short stacking energy: -131.466 Base-Backbone interact. energy: -1.905 local terms energy: -188.132301 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -207.102416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.102416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.102416 (E_RNA) where: Base-Base interactions energy: -75.624 where: short stacking energy: -50.854 Base-Backbone interact. energy: 3.682 local terms energy: -135.159920 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: 10.181 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -925.952655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.952655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.952655 (E_RNA) where: Base-Base interactions energy: -632.190 where: short stacking energy: -288.518 Base-Backbone interact. energy: -0.489 local terms energy: -293.274021 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -89.233 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -920.479588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.479588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.479588 (E_RNA) where: Base-Base interactions energy: -642.266 where: short stacking energy: -266.972 Base-Backbone interact. energy: -0.647 local terms energy: -277.566737 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -88.111 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -853.930927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.930927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.930927 (E_RNA) where: Base-Base interactions energy: -587.542 where: short stacking energy: -260.262 Base-Backbone interact. energy: -0.722 local terms energy: -265.666652 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -80.643 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: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -792.961711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.961711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.961711 (E_RNA) where: Base-Base interactions energy: -533.876 where: short stacking energy: -241.840 Base-Backbone interact. energy: -0.403 local terms energy: -258.682631 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -71.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -834.107170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.107170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.107170 (E_RNA) where: Base-Base interactions energy: -583.746 where: short stacking energy: -245.722 Base-Backbone interact. energy: -0.633 local terms energy: -249.728209 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -746.155543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.155543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.155543 (E_RNA) where: Base-Base interactions energy: -511.473 where: short stacking energy: -200.324 Base-Backbone interact. energy: 0.061 local terms energy: -234.743312 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -68.366 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: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -740.356135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.356135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.356135 (E_RNA) where: Base-Base interactions energy: -509.381 where: short stacking energy: -226.952 Base-Backbone interact. energy: 0.442 local terms energy: -231.416931 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -71.564 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -533.835989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835989 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -162.757 Base-Backbone interact. energy: -1.410 local terms energy: -171.513118 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -28.521 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -520.753546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.753546 (E_RNA) where: Base-Base interactions energy: -317.775 where: short stacking energy: -163.844 Base-Backbone interact. energy: 0.247 local terms energy: -203.225523 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -45.323 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -206.695395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.695395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.695395 (E_RNA) where: Base-Base interactions energy: -80.459 where: short stacking energy: -62.377 Base-Backbone interact. energy: 1.410 local terms energy: -127.646205 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: 7.209 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -930.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.036535 (E_RNA) where: Base-Base interactions energy: -643.115 where: short stacking energy: -260.577 Base-Backbone interact. energy: -1.826 local terms energy: -285.094883 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -84.250 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: 398 Temperature: 0.950000 Total energy: -903.231616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.231616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.231616 (E_RNA) where: Base-Base interactions energy: -625.629 where: short stacking energy: -261.357 Base-Backbone interact. energy: -0.274 local terms energy: -277.328711 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -83.237 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -859.249400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.249400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.249400 (E_RNA) where: Base-Base interactions energy: -596.131 where: short stacking energy: -256.326 Base-Backbone interact. energy: -0.895 local terms energy: -262.223115 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -82.220 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -817.207698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.207698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.207698 (E_RNA) where: Base-Base interactions energy: -560.442 where: short stacking energy: -257.966 Base-Backbone interact. energy: -1.140 local terms energy: -255.626228 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -799.058736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.058736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.058736 (E_RNA) where: Base-Base interactions energy: -558.060 where: short stacking energy: -221.186 Base-Backbone interact. energy: -0.370 local terms energy: -240.628838 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -781.278114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.278114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.278114 (E_RNA) where: Base-Base interactions energy: -527.051 where: short stacking energy: -233.300 Base-Backbone interact. energy: -1.196 local terms energy: -253.031001 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -75.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -744.400938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.400938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.400938 (E_RNA) where: Base-Base interactions energy: -532.053 where: short stacking energy: -218.758 Base-Backbone interact. energy: -0.417 local terms energy: -211.930558 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -61.397 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -537.619373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619373 (E_RNA) where: Base-Base interactions energy: -352.940 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.892 local terms energy: -183.787348 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -520.497020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.497020 (E_RNA) where: Base-Base interactions energy: -310.223 where: short stacking energy: -135.503 Base-Backbone interact. energy: -1.714 local terms energy: -208.560225 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -215.258190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.258190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.258190 (E_RNA) where: Base-Base interactions energy: -84.960 where: short stacking energy: -66.645 Base-Backbone interact. energy: 1.138 local terms energy: -131.435743 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: 3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -925.604042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.604042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.604042 (E_RNA) where: Base-Base interactions energy: -638.858 where: short stacking energy: -267.499 Base-Backbone interact. energy: -1.042 local terms energy: -285.704068 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -87.253 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -902.905867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.905867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.905867 (E_RNA) where: Base-Base interactions energy: -625.494 where: short stacking energy: -261.346 Base-Backbone interact. energy: -0.355 local terms energy: -277.057241 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -79.720 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: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -858.245584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.245584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.245584 (E_RNA) where: Base-Base interactions energy: -594.952 where: short stacking energy: -263.087 Base-Backbone interact. energy: -0.688 local terms energy: -262.606040 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -80.389 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: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -838.668655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.668655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.668655 (E_RNA) where: Base-Base interactions energy: -570.087 where: short stacking energy: -237.718 Base-Backbone interact. energy: -1.021 local terms energy: -267.561234 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -812.668405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.668405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.668405 (E_RNA) where: Base-Base interactions energy: -551.544 where: short stacking energy: -240.609 Base-Backbone interact. energy: -0.140 local terms energy: -260.984606 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -743.567349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.567349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.567349 (E_RNA) where: Base-Base interactions energy: -504.744 where: short stacking energy: -206.725 Base-Backbone interact. energy: -0.147 local terms energy: -238.675841 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -65.782 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -731.053053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.053053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.053053 (E_RNA) where: Base-Base interactions energy: -506.423 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.713 local terms energy: -223.917671 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -65.549 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: 399 Temperature: 1.250000 Total energy: -543.617985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617985 (E_RNA) where: Base-Base interactions energy: -354.615 where: short stacking energy: -154.284 Base-Backbone interact. energy: -1.134 local terms energy: -187.868972 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -539.279768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279768 (E_RNA) where: Base-Base interactions energy: -344.891 where: short stacking energy: -141.911 Base-Backbone interact. energy: -1.454 local terms energy: -192.934821 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -225.596782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.596782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.596782 (E_RNA) where: Base-Base interactions energy: -79.198 where: short stacking energy: -58.993 Base-Backbone interact. energy: -2.857 local terms energy: -143.541338 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -926.241132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.241132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.241132 (E_RNA) where: Base-Base interactions energy: -643.768 where: short stacking energy: -266.651 Base-Backbone interact. energy: -1.209 local terms energy: -281.263821 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -916.172651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.172651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.172651 (E_RNA) where: Base-Base interactions energy: -638.166 where: short stacking energy: -272.188 Base-Backbone interact. energy: -1.208 local terms energy: -276.798126 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -84.734 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -861.897135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.897135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.897135 (E_RNA) where: Base-Base interactions energy: -596.016 where: short stacking energy: -257.765 Base-Backbone interact. energy: -0.801 local terms energy: -265.079652 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -853.268986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.268986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.268986 (E_RNA) where: Base-Base interactions energy: -600.933 where: short stacking energy: -252.752 Base-Backbone interact. energy: 0.795 local terms energy: -253.131509 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -82.747 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -805.677005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.677005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.677005 (E_RNA) where: Base-Base interactions energy: -569.165 where: short stacking energy: -241.310 Base-Backbone interact. energy: -0.066 local terms energy: -236.446441 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -72.287 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -759.793263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.793263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.793263 (E_RNA) where: Base-Base interactions energy: -508.229 where: short stacking energy: -220.465 Base-Backbone interact. energy: -0.296 local terms energy: -251.268430 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -69.298 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -674.554266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.554266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.554266 (E_RNA) where: Base-Base interactions energy: -469.382 where: short stacking energy: -190.363 Base-Backbone interact. energy: -1.669 local terms energy: -203.503887 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -54.536 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -529.275366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.275366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.275366 (E_RNA) where: Base-Base interactions energy: -334.375 where: short stacking energy: -138.053 Base-Backbone interact. energy: 1.285 local terms energy: -196.185138 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -25.369 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: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -529.373296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373296 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -140.936 Base-Backbone interact. energy: -1.276 local terms energy: -182.899146 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -219.002834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.002834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.002834 (E_RNA) where: Base-Base interactions energy: -87.390 where: short stacking energy: -69.910 Base-Backbone interact. energy: 1.713 local terms energy: -133.326211 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -9.529 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -922.034594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.034594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.034594 (E_RNA) where: Base-Base interactions energy: -654.951 where: short stacking energy: -267.342 Base-Backbone interact. energy: -1.094 local terms energy: -265.989583 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -83.442 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -924.783255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.783255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.783255 (E_RNA) where: Base-Base interactions energy: -645.571 where: short stacking energy: -271.339 Base-Backbone interact. energy: -0.039 local terms energy: -279.173705 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -82.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -863.683002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.683002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.683002 (E_RNA) where: Base-Base interactions energy: -599.420 where: short stacking energy: -260.471 Base-Backbone interact. energy: 0.063 local terms energy: -264.326080 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -78.464 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -845.307046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.307046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.307046 (E_RNA) where: Base-Base interactions energy: -586.314 where: short stacking energy: -227.210 Base-Backbone interact. energy: -0.181 local terms energy: -258.812011 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -759.116114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.116114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.116114 (E_RNA) where: Base-Base interactions energy: -525.683 where: short stacking energy: -226.065 Base-Backbone interact. energy: -1.088 local terms energy: -232.344772 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -70.101 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -679.749688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.749688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.749688 (E_RNA) where: Base-Base interactions energy: -461.543 where: short stacking energy: -196.286 Base-Backbone interact. energy: 0.196 local terms energy: -218.402935 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -57.415 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -732.992433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.992433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.992433 (E_RNA) where: Base-Base interactions energy: -500.495 where: short stacking energy: -222.905 Base-Backbone interact. energy: 0.225 local terms energy: -232.722442 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -514.233033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.233033 (E_RNA) where: Base-Base interactions energy: -313.171 where: short stacking energy: -147.817 Base-Backbone interact. energy: 3.304 local terms energy: -204.366490 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -38.429 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -484.635074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.635074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.635074 (E_RNA) where: Base-Base interactions energy: -303.424 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.406 local terms energy: -180.805996 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -207.746321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.746321 (E_RNA) where: Base-Base interactions energy: -75.817 where: short stacking energy: -51.074 Base-Backbone interact. energy: -0.159 local terms energy: -131.770361 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: 10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -908.304713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.304713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.304713 (E_RNA) where: Base-Base interactions energy: -641.129 where: short stacking energy: -257.749 Base-Backbone interact. energy: 1.224 local terms energy: -268.399961 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -885.189267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.189267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.189267 (E_RNA) where: Base-Base interactions energy: -616.754 where: short stacking energy: -257.080 Base-Backbone interact. energy: -0.132 local terms energy: -268.303390 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -77.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -865.537613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.537613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.537613 (E_RNA) where: Base-Base interactions energy: -589.812 where: short stacking energy: -254.857 Base-Backbone interact. energy: -0.509 local terms energy: -275.216456 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -86.816 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: 402 Temperature: 1.050000 Total energy: -865.414435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.414435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.414435 (E_RNA) where: Base-Base interactions energy: -599.558 where: short stacking energy: -255.477 Base-Backbone interact. energy: -1.587 local terms energy: -264.269431 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -75.565 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -792.054333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.054333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.054333 (E_RNA) where: Base-Base interactions energy: -543.314 where: short stacking energy: -227.291 Base-Backbone interact. energy: -1.421 local terms energy: -247.319719 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -73.574 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -687.133423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.133423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.133423 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -202.188 Base-Backbone interact. energy: -1.267 local terms energy: -230.582080 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -717.243646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.243646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.243646 (E_RNA) where: Base-Base interactions energy: -478.975 where: short stacking energy: -201.024 Base-Backbone interact. energy: -1.315 local terms energy: -236.953582 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -527.845965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845965 (E_RNA) where: Base-Base interactions energy: -342.603 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.504 local terms energy: -184.738889 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -39.457 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -482.316059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.316059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.316059 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.367 local terms energy: -178.435835 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -216.118571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.118571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.118571 (E_RNA) where: Base-Base interactions energy: -74.245 where: short stacking energy: -51.726 Base-Backbone interact. energy: -0.849 local terms energy: -141.024708 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -923.324212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.324212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.324212 (E_RNA) where: Base-Base interactions energy: -639.465 where: short stacking energy: -267.885 Base-Backbone interact. energy: -0.140 local terms energy: -283.719062 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -87.890 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -884.494805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.494805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.494805 (E_RNA) where: Base-Base interactions energy: -601.086 where: short stacking energy: -265.220 Base-Backbone interact. energy: -0.529 local terms energy: -282.879336 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -856.297518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.297518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.297518 (E_RNA) where: Base-Base interactions energy: -597.925 where: short stacking energy: -245.361 Base-Backbone interact. energy: -0.454 local terms energy: -257.918228 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -75.200 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: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -862.715521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.715521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.715521 (E_RNA) where: Base-Base interactions energy: -599.532 where: short stacking energy: -243.747 Base-Backbone interact. energy: -0.660 local terms energy: -262.523899 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -78.795 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -791.891385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.891385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.891385 (E_RNA) where: Base-Base interactions energy: -548.632 where: short stacking energy: -221.203 Base-Backbone interact. energy: -0.710 local terms energy: -242.549851 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -759.645350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.645350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.645350 (E_RNA) where: Base-Base interactions energy: -518.839 where: short stacking energy: -218.664 Base-Backbone interact. energy: -1.027 local terms energy: -239.779343 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -690.673367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.673367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.673367 (E_RNA) where: Base-Base interactions energy: -457.411 where: short stacking energy: -202.547 Base-Backbone interact. energy: -0.265 local terms energy: -232.996952 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -69.815 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: 403 Temperature: 1.250000 Total energy: -548.510742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510742 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -154.286 Base-Backbone interact. energy: 2.094 local terms energy: -201.236141 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -43.121 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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -469.725499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725499 (E_RNA) where: Base-Base interactions energy: -304.136 where: short stacking energy: -145.920 Base-Backbone interact. energy: -1.324 local terms energy: -164.265714 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -210.577043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.577043 (E_RNA) where: Base-Base interactions energy: -91.045 where: short stacking energy: -69.104 Base-Backbone interact. energy: 4.892 local terms energy: -124.424034 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: 7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -919.911311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.911311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.911311 (E_RNA) where: Base-Base interactions energy: -646.216 where: short stacking energy: -267.585 Base-Backbone interact. energy: -1.261 local terms energy: -272.434585 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -80.253 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: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -873.977932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.977932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.977932 (E_RNA) where: Base-Base interactions energy: -606.733 where: short stacking energy: -257.962 Base-Backbone interact. energy: -1.148 local terms energy: -266.096838 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -78.108 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -872.625708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.625708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.625708 (E_RNA) where: Base-Base interactions energy: -588.717 where: short stacking energy: -261.296 Base-Backbone interact. energy: -0.434 local terms energy: -283.474607 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -79.317 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -851.304110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.304110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.304110 (E_RNA) where: Base-Base interactions energy: -592.306 where: short stacking energy: -255.525 Base-Backbone interact. energy: -0.670 local terms energy: -258.328499 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -81.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -800.487553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.487553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.487553 (E_RNA) where: Base-Base interactions energy: -545.154 where: short stacking energy: -216.347 Base-Backbone interact. energy: 0.530 local terms energy: -255.863079 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -757.364129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.364129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.364129 (E_RNA) where: Base-Base interactions energy: -510.926 where: short stacking energy: -218.402 Base-Backbone interact. energy: -0.299 local terms energy: -246.138874 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -711.398262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.398262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.398262 (E_RNA) where: Base-Base interactions energy: -505.431 where: short stacking energy: -213.314 Base-Backbone interact. energy: 6.279 local terms energy: -212.245916 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -542.281544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.281544 (E_RNA) where: Base-Base interactions energy: -343.214 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.582 local terms energy: -198.486214 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -36.205 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -466.506174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.506174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.506174 (E_RNA) where: Base-Base interactions energy: -275.585 where: short stacking energy: -114.498 Base-Backbone interact. energy: -1.185 local terms energy: -189.736852 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -28.524 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -228.999151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.999151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.999151 (E_RNA) where: Base-Base interactions energy: -94.427 where: short stacking energy: -59.121 Base-Backbone interact. energy: 0.265 local terms energy: -134.837168 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: 9.629 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -918.707093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.707093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.707093 (E_RNA) where: Base-Base interactions energy: -638.785 where: short stacking energy: -257.476 Base-Backbone interact. energy: 0.690 local terms energy: -280.611948 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -84.012 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: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -873.886509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.886509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.886509 (E_RNA) where: Base-Base interactions energy: -619.973 where: short stacking energy: -277.849 Base-Backbone interact. energy: -1.432 local terms energy: -252.481845 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -83.193 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -877.539395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.539395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.539395 (E_RNA) where: Base-Base interactions energy: -611.632 where: short stacking energy: -247.308 Base-Backbone interact. energy: -0.273 local terms energy: -265.634329 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -83.269 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -851.792984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.792984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.792984 (E_RNA) where: Base-Base interactions energy: -597.773 where: short stacking energy: -252.101 Base-Backbone interact. energy: -0.452 local terms energy: -253.567755 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -80.708 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -797.811794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.811794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.811794 (E_RNA) where: Base-Base interactions energy: -558.484 where: short stacking energy: -227.409 Base-Backbone interact. energy: -2.040 local terms energy: -237.287816 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -73.161 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -718.635178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.635178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.635178 (E_RNA) where: Base-Base interactions energy: -493.313 where: short stacking energy: -210.539 Base-Backbone interact. energy: -0.716 local terms energy: -224.606542 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -68.252 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -722.659436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.659436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.659436 (E_RNA) where: Base-Base interactions energy: -509.716 where: short stacking energy: -238.638 Base-Backbone interact. energy: -2.768 local terms energy: -210.175864 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -67.677 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -543.580491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.580491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580491 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -153.271 Base-Backbone interact. energy: -1.638 local terms energy: -192.414707 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -36.780 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: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -479.990698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.990698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990698 (E_RNA) where: Base-Base interactions energy: -287.178 where: short stacking energy: -130.685 Base-Backbone interact. energy: 3.167 local terms energy: -195.979589 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -26.940 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -215.211673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.211673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.211673 (E_RNA) where: Base-Base interactions energy: -83.094 where: short stacking energy: -45.397 Base-Backbone interact. energy: -1.222 local terms energy: -130.895427 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: 8.070 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -923.482046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.482046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.482046 (E_RNA) where: Base-Base interactions energy: -641.754 where: short stacking energy: -257.215 Base-Backbone interact. energy: -1.694 local terms energy: -280.034023 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -80.981 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -881.116062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.116062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.116062 (E_RNA) where: Base-Base interactions energy: -606.051 where: short stacking energy: -262.758 Base-Backbone interact. energy: -0.670 local terms energy: -274.395406 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -81.274 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: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -865.397498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.397498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.397498 (E_RNA) where: Base-Base interactions energy: -607.024 where: short stacking energy: -250.203 Base-Backbone interact. energy: -1.427 local terms energy: -256.946234 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -78.852 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: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -845.948042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.948042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.948042 (E_RNA) where: Base-Base interactions energy: -569.181 where: short stacking energy: -252.804 Base-Backbone interact. energy: -1.804 local terms energy: -274.963224 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -84.164 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -812.694777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.694777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.694777 (E_RNA) where: Base-Base interactions energy: -556.480 where: short stacking energy: -249.820 Base-Backbone interact. energy: 0.654 local terms energy: -256.869471 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -82.222 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -738.659687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.659687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.659687 (E_RNA) where: Base-Base interactions energy: -510.405 where: short stacking energy: -214.438 Base-Backbone interact. energy: -0.869 local terms energy: -227.384956 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -64.378 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -741.811252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.811252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.811252 (E_RNA) where: Base-Base interactions energy: -495.353 where: short stacking energy: -216.021 Base-Backbone interact. energy: 0.035 local terms energy: -246.493401 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -529.309981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.309981 (E_RNA) where: Base-Base interactions energy: -352.723 where: short stacking energy: -156.315 Base-Backbone interact. energy: 0.064 local terms energy: -176.651083 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -34.632 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: 406 Temperature: 1.300000 Total energy: -471.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.904907 (E_RNA) where: Base-Base interactions energy: -289.059 where: short stacking energy: -143.375 Base-Backbone interact. energy: 0.921 local terms energy: -183.767727 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -36.276 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -245.379613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.379613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.379613 (E_RNA) where: Base-Base interactions energy: -109.218 where: short stacking energy: -61.273 Base-Backbone interact. energy: -2.155 local terms energy: -134.006893 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -23.552 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -928.207273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.207273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.207273 (E_RNA) where: Base-Base interactions energy: -628.603 where: short stacking energy: -255.401 Base-Backbone interact. energy: -1.183 local terms energy: -298.420639 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -43.036 tors. eta vs tors. theta energy: -85.292 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -870.513385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.513385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.513385 (E_RNA) where: Base-Base interactions energy: -598.759 where: short stacking energy: -262.942 Base-Backbone interact. energy: -1.584 local terms energy: -270.170429 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -83.105 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -859.671073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.671073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.671073 (E_RNA) where: Base-Base interactions energy: -594.355 where: short stacking energy: -257.565 Base-Backbone interact. energy: -0.565 local terms energy: -264.751371 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -82.852 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -840.386589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.386589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.386589 (E_RNA) where: Base-Base interactions energy: -589.662 where: short stacking energy: -247.075 Base-Backbone interact. energy: -0.071 local terms energy: -250.653472 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -75.823 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -804.716894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.716894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.716894 (E_RNA) where: Base-Base interactions energy: -542.227 where: short stacking energy: -226.314 Base-Backbone interact. energy: -1.325 local terms energy: -261.165687 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -70.870 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -749.689483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.689483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.689483 (E_RNA) where: Base-Base interactions energy: -514.261 where: short stacking energy: -214.116 Base-Backbone interact. energy: -0.854 local terms energy: -234.574518 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -66.515 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: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -727.605831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.605831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.605831 (E_RNA) where: Base-Base interactions energy: -479.715 where: short stacking energy: -209.715 Base-Backbone interact. energy: -1.123 local terms energy: -246.768056 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -66.398 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -563.610140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610140 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -169.204 Base-Backbone interact. energy: -1.006 local terms energy: -201.781251 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -49.718 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -490.436329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.436329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.436329 (E_RNA) where: Base-Base interactions energy: -307.753 where: short stacking energy: -130.276 Base-Backbone interact. energy: 0.221 local terms energy: -182.903827 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -30.201 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -279.892774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.892774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.892774 (E_RNA) where: Base-Base interactions energy: -131.384 where: short stacking energy: -85.477 Base-Backbone interact. energy: 1.322 local terms energy: -149.831483 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -2.205 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -912.394795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.394795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.394795 (E_RNA) where: Base-Base interactions energy: -638.413 where: short stacking energy: -269.654 Base-Backbone interact. energy: -1.185 local terms energy: -272.797257 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -82.270 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -885.072707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.072707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.072707 (E_RNA) where: Base-Base interactions energy: -614.052 where: short stacking energy: -266.864 Base-Backbone interact. energy: 0.494 local terms energy: -271.514792 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -82.897 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -868.648915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.648915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.648915 (E_RNA) where: Base-Base interactions energy: -615.890 where: short stacking energy: -250.944 Base-Backbone interact. energy: -0.102 local terms energy: -252.657233 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -74.081 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: 408 Temperature: 1.050000 Total energy: -834.782197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.782197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.782197 (E_RNA) where: Base-Base interactions energy: -575.234 where: short stacking energy: -258.119 Base-Backbone interact. energy: -0.891 local terms energy: -258.656604 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -75.688 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -804.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.637944 (E_RNA) where: Base-Base interactions energy: -551.746 where: short stacking energy: -232.666 Base-Backbone interact. energy: -0.682 local terms energy: -252.209993 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -765.569211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.569211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.569211 (E_RNA) where: Base-Base interactions energy: -518.360 where: short stacking energy: -227.739 Base-Backbone interact. energy: -0.586 local terms energy: -246.623222 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -76.632 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -700.560054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.560054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.560054 (E_RNA) where: Base-Base interactions energy: -465.753 where: short stacking energy: -196.613 Base-Backbone interact. energy: -0.767 local terms energy: -234.040246 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -64.076 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -534.115852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.115852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.115852 (E_RNA) where: Base-Base interactions energy: -347.540 where: short stacking energy: -161.590 Base-Backbone interact. energy: -1.183 local terms energy: -185.393238 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.904 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -449.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.358158 (E_RNA) where: Base-Base interactions energy: -282.698 where: short stacking energy: -129.574 Base-Backbone interact. energy: -1.085 local terms energy: -165.574567 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -19.630 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -252.898545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.898545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.898545 (E_RNA) where: Base-Base interactions energy: -113.696 where: short stacking energy: -67.092 Base-Backbone interact. energy: -2.374 local terms energy: -136.827939 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -2.890 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -923.932311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.932311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.932311 (E_RNA) where: Base-Base interactions energy: -655.464 where: short stacking energy: -272.247 Base-Backbone interact. energy: -1.710 local terms energy: -266.758146 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -87.606 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -904.073514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.073514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.073514 (E_RNA) where: Base-Base interactions energy: -631.366 where: short stacking energy: -271.550 Base-Backbone interact. energy: 0.827 local terms energy: -273.534273 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -85.458 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -853.042127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.042127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.042127 (E_RNA) where: Base-Base interactions energy: -581.894 where: short stacking energy: -260.210 Base-Backbone interact. energy: -1.440 local terms energy: -269.708882 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -76.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -832.912460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.912460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.912460 (E_RNA) where: Base-Base interactions energy: -577.194 where: short stacking energy: -251.419 Base-Backbone interact. energy: -0.905 local terms energy: -254.813140 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -80.874 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -827.779691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.779691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.779691 (E_RNA) where: Base-Base interactions energy: -578.651 where: short stacking energy: -246.961 Base-Backbone interact. energy: -0.236 local terms energy: -248.893293 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -74.469 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -747.697693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.697693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.697693 (E_RNA) where: Base-Base interactions energy: -490.729 where: short stacking energy: -220.945 Base-Backbone interact. energy: -0.813 local terms energy: -256.156131 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -69.961 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -697.705722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.705722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.705722 (E_RNA) where: Base-Base interactions energy: -457.330 where: short stacking energy: -202.531 Base-Backbone interact. energy: 0.657 local terms energy: -241.032514 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -550.699404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699404 (E_RNA) where: Base-Base interactions energy: -346.875 where: short stacking energy: -155.436 Base-Backbone interact. energy: 3.709 local terms energy: -207.533874 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -38.031 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -462.163408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.163408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.163408 (E_RNA) where: Base-Base interactions energy: -305.758 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.159 local terms energy: -156.245668 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -26.692 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -245.954390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.954390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.954390 (E_RNA) where: Base-Base interactions energy: -101.327 where: short stacking energy: -68.325 Base-Backbone interact. energy: -1.305 local terms energy: -143.321860 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: 7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -920.578342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.578342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.578342 (E_RNA) where: Base-Base interactions energy: -640.424 where: short stacking energy: -269.148 Base-Backbone interact. energy: -0.821 local terms energy: -279.333405 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -88.937 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -894.105506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.105506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.105506 (E_RNA) where: Base-Base interactions energy: -614.977 where: short stacking energy: -248.696 Base-Backbone interact. energy: 1.484 local terms energy: -280.612645 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -85.733 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -844.374418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.374418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.374418 (E_RNA) where: Base-Base interactions energy: -576.173 where: short stacking energy: -244.086 Base-Backbone interact. energy: -1.306 local terms energy: -266.895757 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -74.422 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: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -828.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.551552 (E_RNA) where: Base-Base interactions energy: -582.217 where: short stacking energy: -240.488 Base-Backbone interact. energy: -1.324 local terms energy: -245.010743 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -76.772 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -813.670246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.670246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.670246 (E_RNA) where: Base-Base interactions energy: -562.394 where: short stacking energy: -238.549 Base-Backbone interact. energy: -0.369 local terms energy: -250.906874 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -69.463 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: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -774.888051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.888051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.888051 (E_RNA) where: Base-Base interactions energy: -524.157 where: short stacking energy: -224.102 Base-Backbone interact. energy: -0.783 local terms energy: -249.947446 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -697.011011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.011011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.011011 (E_RNA) where: Base-Base interactions energy: -471.088 where: short stacking energy: -197.911 Base-Backbone interact. energy: -0.327 local terms energy: -225.596946 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -62.083 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -584.323896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.323896 (E_RNA) where: Base-Base interactions energy: -375.107 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.185 local terms energy: -209.031493 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -45.613 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -462.246175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.246175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.246175 (E_RNA) where: Base-Base interactions energy: -309.207 where: short stacking energy: -125.337 Base-Backbone interact. energy: -1.351 local terms energy: -151.688190 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -213.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187209 (E_RNA) where: Base-Base interactions energy: -94.445 where: short stacking energy: -61.262 Base-Backbone interact. energy: 0.235 local terms energy: -118.977887 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: 4.722 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -913.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.771789 (E_RNA) where: Base-Base interactions energy: -644.275 where: short stacking energy: -248.843 Base-Backbone interact. energy: -1.548 local terms energy: -267.949078 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -903.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.747521 (E_RNA) where: Base-Base interactions energy: -626.362 where: short stacking energy: -268.574 Base-Backbone interact. energy: -1.652 local terms energy: -275.733312 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -82.122 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -835.685274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.685274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.685274 (E_RNA) where: Base-Base interactions energy: -566.803 where: short stacking energy: -230.694 Base-Backbone interact. energy: -0.573 local terms energy: -268.309556 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -74.254 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -832.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.269603 (E_RNA) where: Base-Base interactions energy: -579.732 where: short stacking energy: -238.820 Base-Backbone interact. energy: -1.110 local terms energy: -251.426975 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -71.621 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -845.011720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.011720 (E_RNA) where: Base-Base interactions energy: -581.613 where: short stacking energy: -257.664 Base-Backbone interact. energy: -0.027 local terms energy: -263.370965 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -74.336 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -768.679394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.679394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.679394 (E_RNA) where: Base-Base interactions energy: -523.216 where: short stacking energy: -236.309 Base-Backbone interact. energy: -0.808 local terms energy: -244.655344 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -68.590 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -694.034373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.034373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.034373 (E_RNA) where: Base-Base interactions energy: -473.750 where: short stacking energy: -218.141 Base-Backbone interact. energy: -1.196 local terms energy: -219.087669 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -66.325 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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -602.643670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643670 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -167.276 Base-Backbone interact. energy: -1.119 local terms energy: -186.656516 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.421 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: 411 Temperature: 1.300000 Total energy: -446.131390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131390 (E_RNA) where: Base-Base interactions energy: -271.839 where: short stacking energy: -123.080 Base-Backbone interact. energy: 1.759 local terms energy: -176.051493 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -28.680 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -246.196381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.196381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.196381 (E_RNA) where: Base-Base interactions energy: -121.264 where: short stacking energy: -88.415 Base-Backbone interact. energy: 0.876 local terms energy: -125.809041 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -1.498 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -929.299537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.299537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.299537 (E_RNA) where: Base-Base interactions energy: -640.592 where: short stacking energy: -263.978 Base-Backbone interact. energy: -1.124 local terms energy: -287.584124 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -89.475 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -900.097371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.097371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.097371 (E_RNA) where: Base-Base interactions energy: -632.059 where: short stacking energy: -260.083 Base-Backbone interact. energy: -2.293 local terms energy: -265.745528 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -80.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -840.701485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.701485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.701485 (E_RNA) where: Base-Base interactions energy: -587.136 where: short stacking energy: -253.955 Base-Backbone interact. energy: -0.318 local terms energy: -253.246785 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -841.325886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.325886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.325886 (E_RNA) where: Base-Base interactions energy: -592.883 where: short stacking energy: -258.092 Base-Backbone interact. energy: 2.201 local terms energy: -250.643802 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -793.633503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.633503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.633503 (E_RNA) where: Base-Base interactions energy: -543.767 where: short stacking energy: -238.548 Base-Backbone interact. energy: 0.568 local terms energy: -250.433860 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -73.610 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -825.605705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.605705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.605705 (E_RNA) where: Base-Base interactions energy: -571.032 where: short stacking energy: -239.329 Base-Backbone interact. energy: -0.132 local terms energy: -254.441669 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -696.419564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.419564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.419564 (E_RNA) where: Base-Base interactions energy: -470.369 where: short stacking energy: -217.820 Base-Backbone interact. energy: 0.342 local terms energy: -226.392539 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -62.918 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -572.473001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473001 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.510 local terms energy: -186.987356 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -47.269 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: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -439.317750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.317750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.317750 (E_RNA) where: Base-Base interactions energy: -267.519 where: short stacking energy: -134.141 Base-Backbone interact. energy: 2.923 local terms energy: -174.721301 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -34.304 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -267.142728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.142728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.142728 (E_RNA) where: Base-Base interactions energy: -127.422 where: short stacking energy: -77.594 Base-Backbone interact. energy: -0.498 local terms energy: -139.223346 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -4.590 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -909.876749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.876749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.876749 (E_RNA) where: Base-Base interactions energy: -632.575 where: short stacking energy: -260.724 Base-Backbone interact. energy: -1.230 local terms energy: -276.072199 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -83.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -904.630941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.630941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.630941 (E_RNA) where: Base-Base interactions energy: -632.604 where: short stacking energy: -274.395 Base-Backbone interact. energy: -0.363 local terms energy: -271.663482 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -77.730 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -848.192521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.192521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.192521 (E_RNA) where: Base-Base interactions energy: -587.185 where: short stacking energy: -241.692 Base-Backbone interact. energy: 0.415 local terms energy: -261.422805 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -839.880863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.880863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.880863 (E_RNA) where: Base-Base interactions energy: -579.642 where: short stacking energy: -250.592 Base-Backbone interact. energy: -0.739 local terms energy: -259.499870 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -89.382 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -790.929633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.929633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.929633 (E_RNA) where: Base-Base interactions energy: -538.339 where: short stacking energy: -216.256 Base-Backbone interact. energy: 1.120 local terms energy: -253.710795 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -800.793560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.793560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.793560 (E_RNA) where: Base-Base interactions energy: -553.149 where: short stacking energy: -237.532 Base-Backbone interact. energy: -1.193 local terms energy: -246.451311 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -77.771 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: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -700.030523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.030523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.030523 (E_RNA) where: Base-Base interactions energy: -467.492 where: short stacking energy: -208.437 Base-Backbone interact. energy: -0.007 local terms energy: -232.531801 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -63.362 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: 413 Temperature: 1.250000 Total energy: -575.186079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186079 (E_RNA) where: Base-Base interactions energy: -383.430 where: short stacking energy: -179.253 Base-Backbone interact. energy: 1.975 local terms energy: -193.731035 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -22.294 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: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -410.996986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.996986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.996986 (E_RNA) where: Base-Base interactions energy: -244.580 where: short stacking energy: -111.844 Base-Backbone interact. energy: -1.242 local terms energy: -165.174993 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -19.621 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -246.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.499094 (E_RNA) where: Base-Base interactions energy: -92.061 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.612 local terms energy: -153.826498 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -5.152 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -915.796395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.796395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.796395 (E_RNA) where: Base-Base interactions energy: -626.952 where: short stacking energy: -285.549 Base-Backbone interact. energy: -1.010 local terms energy: -287.834727 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -88.357 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -913.110202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.110202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.110202 (E_RNA) where: Base-Base interactions energy: -635.833 where: short stacking energy: -264.499 Base-Backbone interact. energy: -0.954 local terms energy: -276.322313 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -87.130 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -866.676011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.676011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.676011 (E_RNA) where: Base-Base interactions energy: -600.995 where: short stacking energy: -248.491 Base-Backbone interact. energy: -2.806 local terms energy: -262.874076 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -77.886 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -842.247058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.247058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.247058 (E_RNA) where: Base-Base interactions energy: -585.680 where: short stacking energy: -242.913 Base-Backbone interact. energy: -1.248 local terms energy: -255.318940 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -80.668 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -842.402589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.402589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.402589 (E_RNA) where: Base-Base interactions energy: -575.457 where: short stacking energy: -250.524 Base-Backbone interact. energy: 1.713 local terms energy: -268.658224 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -80.369 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: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -797.964080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.964080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.964080 (E_RNA) where: Base-Base interactions energy: -556.255 where: short stacking energy: -231.084 Base-Backbone interact. energy: -0.302 local terms energy: -241.407403 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -72.830 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -699.072110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.072110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.072110 (E_RNA) where: Base-Base interactions energy: -453.262 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.549 local terms energy: -245.261240 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -60.194 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -584.900574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.900574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900574 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -168.179 Base-Backbone interact. energy: 1.799 local terms energy: -195.258432 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -395.216434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.216434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.216434 (E_RNA) where: Base-Base interactions energy: -212.309 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.667 local terms energy: -182.241213 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -243.659821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.659821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.659821 (E_RNA) where: Base-Base interactions energy: -93.024 where: short stacking energy: -67.365 Base-Backbone interact. energy: -0.822 local terms energy: -149.813554 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: 4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -913.675547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.675547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.675547 (E_RNA) where: Base-Base interactions energy: -625.004 where: short stacking energy: -273.914 Base-Backbone interact. energy: -0.731 local terms energy: -287.940406 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -84.272 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -871.127900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.127900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.127900 (E_RNA) where: Base-Base interactions energy: -589.816 where: short stacking energy: -247.844 Base-Backbone interact. energy: -0.648 local terms energy: -280.663995 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -82.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -903.802926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.802926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.802926 (E_RNA) where: Base-Base interactions energy: -631.557 where: short stacking energy: -259.710 Base-Backbone interact. energy: -0.377 local terms energy: -271.869074 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -84.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -854.021414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.021414 (E_RNA) where: Base-Base interactions energy: -592.080 where: short stacking energy: -243.362 Base-Backbone interact. energy: -0.084 local terms energy: -261.856740 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -79.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -818.677784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.677784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.677784 (E_RNA) where: Base-Base interactions energy: -561.637 where: short stacking energy: -236.094 Base-Backbone interact. energy: 0.206 local terms energy: -257.246742 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -75.882 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -769.083607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.083607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.083607 (E_RNA) where: Base-Base interactions energy: -551.595 where: short stacking energy: -247.512 Base-Backbone interact. energy: -0.288 local terms energy: -217.200056 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -75.103 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -684.404209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.404209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.404209 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -193.576 Base-Backbone interact. energy: -0.782 local terms energy: -241.344981 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -591.739651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739651 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -195.154 Base-Backbone interact. energy: 0.306 local terms energy: -188.589702 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -43.616 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -381.106978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.106978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.106978 (E_RNA) where: Base-Base interactions energy: -228.443 where: short stacking energy: -112.045 Base-Backbone interact. energy: -1.114 local terms energy: -151.550237 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -11.939 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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -243.766256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.766256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.766256 (E_RNA) where: Base-Base interactions energy: -112.071 where: short stacking energy: -64.658 Base-Backbone interact. energy: 0.489 local terms energy: -132.184316 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -922.918118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.918118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.918118 (E_RNA) where: Base-Base interactions energy: -633.867 where: short stacking energy: -278.509 Base-Backbone interact. energy: -0.030 local terms energy: -289.021803 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -90.737 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -874.709335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.709335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.709335 (E_RNA) where: Base-Base interactions energy: -596.177 where: short stacking energy: -259.231 Base-Backbone interact. energy: -1.319 local terms energy: -277.213338 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -80.202 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -863.208895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.208895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.208895 (E_RNA) where: Base-Base interactions energy: -589.126 where: short stacking energy: -255.597 Base-Backbone interact. energy: -0.877 local terms energy: -273.205876 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -82.055 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -853.782119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.782119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.782119 (E_RNA) where: Base-Base interactions energy: -596.293 where: short stacking energy: -243.285 Base-Backbone interact. energy: -1.290 local terms energy: -256.198903 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -80.936 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -814.871874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.871874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.871874 (E_RNA) where: Base-Base interactions energy: -559.278 where: short stacking energy: -230.897 Base-Backbone interact. energy: -0.542 local terms energy: -255.051869 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -73.679 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -762.281821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.281821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.281821 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -235.054 Base-Backbone interact. energy: 1.971 local terms energy: -235.250413 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -594.744899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744899 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -152.386 Base-Backbone interact. energy: -2.133 local terms energy: -213.316834 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -46.692 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -651.803148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.803148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.803148 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -191.057 Base-Backbone interact. energy: -1.376 local terms energy: -214.838914 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -50.139 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -380.601879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.601879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.601879 (E_RNA) where: Base-Base interactions energy: -197.860 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.348 local terms energy: -182.393949 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -17.149 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -213.249007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.249007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.249007 (E_RNA) where: Base-Base interactions energy: -86.766 where: short stacking energy: -76.301 Base-Backbone interact. energy: 1.223 local terms energy: -127.705988 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -898.399852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.399852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.399852 (E_RNA) where: Base-Base interactions energy: -622.564 where: short stacking energy: -264.110 Base-Backbone interact. energy: -0.194 local terms energy: -275.641196 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -88.512 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -897.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.314958 (E_RNA) where: Base-Base interactions energy: -628.643 where: short stacking energy: -261.637 Base-Backbone interact. energy: -0.931 local terms energy: -267.741302 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -87.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -856.809052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.809052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.809052 (E_RNA) where: Base-Base interactions energy: -589.376 where: short stacking energy: -240.386 Base-Backbone interact. energy: -0.651 local terms energy: -266.782049 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -838.880519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.880519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.880519 (E_RNA) where: Base-Base interactions energy: -576.934 where: short stacking energy: -250.405 Base-Backbone interact. energy: -0.181 local terms energy: -261.764643 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -76.984 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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -826.978240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.978240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.978240 (E_RNA) where: Base-Base interactions energy: -576.134 where: short stacking energy: -229.568 Base-Backbone interact. energy: 1.115 local terms energy: -251.959256 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -780.407059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.407059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.407059 (E_RNA) where: Base-Base interactions energy: -532.854 where: short stacking energy: -241.631 Base-Backbone interact. energy: -1.116 local terms energy: -246.436503 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -73.365 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -604.365450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.365450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365450 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -182.733 Base-Backbone interact. energy: -0.738 local terms energy: -198.781678 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -42.990 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -640.753500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.753500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.753500 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -182.059 Base-Backbone interact. energy: 0.251 local terms energy: -215.898631 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -403.982479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.982479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.982479 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.975 local terms energy: -182.853287 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -32.787 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: 417 Temperature: 1.350000 Total energy: -209.976784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.976784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.976784 (E_RNA) where: Base-Base interactions energy: -76.789 where: short stacking energy: -72.367 Base-Backbone interact. energy: -0.225 local terms energy: -132.961856 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -926.916037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.916037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.916037 (E_RNA) where: Base-Base interactions energy: -638.520 where: short stacking energy: -272.326 Base-Backbone interact. energy: -1.000 local terms energy: -287.396280 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -86.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -911.771340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.771340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.771340 (E_RNA) where: Base-Base interactions energy: -622.127 where: short stacking energy: -267.821 Base-Backbone interact. energy: -0.213 local terms energy: -289.430936 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -87.014 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -849.007409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.007409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.007409 (E_RNA) where: Base-Base interactions energy: -583.821 where: short stacking energy: -252.166 Base-Backbone interact. energy: -0.657 local terms energy: -264.528646 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -829.780258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.780258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.780258 (E_RNA) where: Base-Base interactions energy: -570.968 where: short stacking energy: -239.326 Base-Backbone interact. energy: 0.470 local terms energy: -259.282578 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -73.878 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -836.633383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.633383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.633383 (E_RNA) where: Base-Base interactions energy: -576.501 where: short stacking energy: -231.935 Base-Backbone interact. energy: 0.138 local terms energy: -260.269541 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -79.957 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -778.943401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.943401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.943401 (E_RNA) where: Base-Base interactions energy: -541.113 where: short stacking energy: -231.575 Base-Backbone interact. energy: -0.050 local terms energy: -237.780731 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -74.091 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: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -623.059918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.059918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.059918 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.055 local terms energy: -230.801622 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -43.745 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -634.337411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.337411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.337411 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -193.051 Base-Backbone interact. energy: 0.246 local terms energy: -205.663598 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -380.194466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.194466 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.596 local terms energy: -157.517948 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -17.804 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -201.985867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.985867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.985867 (E_RNA) where: Base-Base interactions energy: -73.849 where: short stacking energy: -47.216 Base-Backbone interact. energy: 0.514 local terms energy: -128.650621 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: 10.101 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -923.406944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.406944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.406944 (E_RNA) where: Base-Base interactions energy: -644.586 where: short stacking energy: -257.959 Base-Backbone interact. energy: 0.357 local terms energy: -279.178156 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -82.200 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: 419 Temperature: 0.950000 Total energy: -894.054881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.054881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.054881 (E_RNA) where: Base-Base interactions energy: -620.958 where: short stacking energy: -257.665 Base-Backbone interact. energy: 0.368 local terms energy: -273.465623 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -84.871 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -874.155505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.155505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.155505 (E_RNA) where: Base-Base interactions energy: -603.511 where: short stacking energy: -258.979 Base-Backbone interact. energy: -0.917 local terms energy: -269.727547 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -87.535 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -830.860488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.860488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.860488 (E_RNA) where: Base-Base interactions energy: -576.801 where: short stacking energy: -229.396 Base-Backbone interact. energy: -0.714 local terms energy: -253.345081 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -74.030 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -826.271639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.271639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.271639 (E_RNA) where: Base-Base interactions energy: -568.571 where: short stacking energy: -242.543 Base-Backbone interact. energy: -0.331 local terms energy: -257.369336 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -53.837 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -76.491 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -792.830369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.830369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.830369 (E_RNA) where: Base-Base interactions energy: -539.872 where: short stacking energy: -231.794 Base-Backbone interact. energy: -0.762 local terms energy: -252.195778 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -77.058 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -619.274671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.274671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.274671 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -190.290 Base-Backbone interact. energy: 1.588 local terms energy: -197.762547 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -646.360884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.360884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.360884 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.163 local terms energy: -231.463910 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -54.480 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: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -332.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.690778 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -87.186 Base-Backbone interact. energy: -0.176 local terms energy: -139.235807 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -7.942 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: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -200.574633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.574633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.574633 (E_RNA) where: Base-Base interactions energy: -72.095 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.795 local terms energy: -127.684930 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -918.062867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.062867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.062867 (E_RNA) where: Base-Base interactions energy: -632.065 where: short stacking energy: -265.982 Base-Backbone interact. energy: -0.277 local terms energy: -285.720440 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -85.129 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -891.770342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.770342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.770342 (E_RNA) where: Base-Base interactions energy: -611.148 where: short stacking energy: -243.867 Base-Backbone interact. energy: -0.274 local terms energy: -280.348396 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -76.212 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -863.891714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.891714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.891714 (E_RNA) where: Base-Base interactions energy: -594.609 where: short stacking energy: -243.838 Base-Backbone interact. energy: -0.053 local terms energy: -269.229273 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -73.734 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -856.897139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.897139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.897139 (E_RNA) where: Base-Base interactions energy: -593.639 where: short stacking energy: -240.097 Base-Backbone interact. energy: -1.440 local terms energy: -261.817934 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -80.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -813.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.745658 (E_RNA) where: Base-Base interactions energy: -567.491 where: short stacking energy: -250.714 Base-Backbone interact. energy: -0.413 local terms energy: -245.841998 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -75.417 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -780.241302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.241302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.241302 (E_RNA) where: Base-Base interactions energy: -547.893 where: short stacking energy: -246.380 Base-Backbone interact. energy: -0.189 local terms energy: -232.159815 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -76.620 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -657.680686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.680686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.680686 (E_RNA) where: Base-Base interactions energy: -452.834 where: short stacking energy: -197.114 Base-Backbone interact. energy: -0.129 local terms energy: -204.717406 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -57.729 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -564.437932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437932 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -163.694 Base-Backbone interact. energy: -1.171 local terms energy: -212.144396 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -47.151 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -310.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.463281 (E_RNA) where: Base-Base interactions energy: -177.174 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.719 local terms energy: -132.570480 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -1.678 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -216.286947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.286947 (E_RNA) where: Base-Base interactions energy: -78.673 where: short stacking energy: -64.096 Base-Backbone interact. energy: -0.327 local terms energy: -137.286470 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: 3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -898.953543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.953543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.953543 (E_RNA) where: Base-Base interactions energy: -616.802 where: short stacking energy: -259.779 Base-Backbone interact. energy: -0.477 local terms energy: -281.674432 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -81.961 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: 421 Temperature: 0.950000 Total energy: -900.170073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.170073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.170073 (E_RNA) where: Base-Base interactions energy: -631.765 where: short stacking energy: -250.529 Base-Backbone interact. energy: 2.590 local terms energy: -270.994167 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -79.070 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -877.875070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.875070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.875070 (E_RNA) where: Base-Base interactions energy: -595.488 where: short stacking energy: -254.138 Base-Backbone interact. energy: -0.619 local terms energy: -281.767269 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -84.788 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -824.653323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.653323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.653323 (E_RNA) where: Base-Base interactions energy: -571.197 where: short stacking energy: -250.493 Base-Backbone interact. energy: -0.129 local terms energy: -253.328291 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -81.262 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -842.120349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.120349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.120349 (E_RNA) where: Base-Base interactions energy: -584.628 where: short stacking energy: -246.349 Base-Backbone interact. energy: 2.240 local terms energy: -259.732801 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -786.557376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.557376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.557376 (E_RNA) where: Base-Base interactions energy: -549.473 where: short stacking energy: -242.408 Base-Backbone interact. energy: -0.423 local terms energy: -236.660997 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -73.568 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -642.643701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.643701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.643701 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -191.147 Base-Backbone interact. energy: -1.166 local terms energy: -213.406025 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -52.184 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -566.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349286 (E_RNA) where: Base-Base interactions energy: -370.096 where: short stacking energy: -166.193 Base-Backbone interact. energy: 0.495 local terms energy: -196.748647 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.706 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -311.221002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.221002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.221002 (E_RNA) where: Base-Base interactions energy: -145.678 where: short stacking energy: -94.419 Base-Backbone interact. energy: -0.583 local terms energy: -164.959685 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -18.568 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -213.585090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.585090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.585090 (E_RNA) where: Base-Base interactions energy: -71.449 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.122 local terms energy: -142.014621 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: 2.884 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -921.469389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.469389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.469389 (E_RNA) where: Base-Base interactions energy: -654.442 where: short stacking energy: -267.420 Base-Backbone interact. energy: 0.959 local terms energy: -267.986567 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -60.419 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -80.420 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -905.553511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.553511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.553511 (E_RNA) where: Base-Base interactions energy: -620.075 where: short stacking energy: -259.789 Base-Backbone interact. energy: -0.462 local terms energy: -285.017056 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -78.348 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: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -889.592625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.592625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.592625 (E_RNA) where: Base-Base interactions energy: -618.719 where: short stacking energy: -263.040 Base-Backbone interact. energy: -0.278 local terms energy: -270.595794 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -88.460 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -821.110503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.110503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.110503 (E_RNA) where: Base-Base interactions energy: -552.865 where: short stacking energy: -246.969 Base-Backbone interact. energy: 1.874 local terms energy: -270.119749 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -77.988 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -820.289196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.289196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.289196 (E_RNA) where: Base-Base interactions energy: -577.756 where: short stacking energy: -248.273 Base-Backbone interact. energy: -0.532 local terms energy: -242.000490 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -78.126 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -801.086486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.086486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.086486 (E_RNA) where: Base-Base interactions energy: -559.591 where: short stacking energy: -226.996 Base-Backbone interact. energy: -0.045 local terms energy: -241.450886 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -71.028 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -626.469798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.469798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.469798 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.723 local terms energy: -217.089985 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -50.301 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -568.712849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712849 (E_RNA) where: Base-Base interactions energy: -363.335 where: short stacking energy: -171.410 Base-Backbone interact. energy: 3.455 local terms energy: -208.833165 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.026 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -239.898493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.898493 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -62.350 Base-Backbone interact. energy: -0.978 local terms energy: -156.674551 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: 0.094 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -283.893416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.893416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.893416 (E_RNA) where: Base-Base interactions energy: -122.715 where: short stacking energy: -74.271 Base-Backbone interact. energy: 0.106 local terms energy: -161.284363 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -7.318 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -928.710544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.710544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.710544 (E_RNA) where: Base-Base interactions energy: -657.096 where: short stacking energy: -265.026 Base-Backbone interact. energy: -0.053 local terms energy: -271.561646 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -85.352 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -899.458048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.458048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.458048 (E_RNA) where: Base-Base interactions energy: -614.781 where: short stacking energy: -264.614 Base-Backbone interact. energy: -0.457 local terms energy: -284.220232 where: bonds (distance) C4'-P energy: -52.134 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -866.401645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.401645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.401645 (E_RNA) where: Base-Base interactions energy: -596.639 where: short stacking energy: -267.492 Base-Backbone interact. energy: -0.720 local terms energy: -269.042659 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -87.725 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: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -839.379214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.379214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.379214 (E_RNA) where: Base-Base interactions energy: -592.620 where: short stacking energy: -253.826 Base-Backbone interact. energy: 0.015 local terms energy: -246.774586 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -78.266 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -783.209490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.209490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.209490 (E_RNA) where: Base-Base interactions energy: -522.621 where: short stacking energy: -238.614 Base-Backbone interact. energy: -0.341 local terms energy: -260.247895 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -59.545 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -76.948 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -780.086103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.086103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.086103 (E_RNA) where: Base-Base interactions energy: -537.842 where: short stacking energy: -225.368 Base-Backbone interact. energy: -0.468 local terms energy: -241.776049 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -641.585467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.585467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.585467 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -184.742 Base-Backbone interact. energy: -0.805 local terms energy: -229.324965 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -48.914 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -573.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195760 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -162.907 Base-Backbone interact. energy: -1.269 local terms energy: -200.846698 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -226.870935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.870935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.870935 (E_RNA) where: Base-Base interactions energy: -62.703 where: short stacking energy: -56.761 Base-Backbone interact. energy: -1.469 local terms energy: -162.699233 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: 6.038 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -286.007426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.007426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.007426 (E_RNA) where: Base-Base interactions energy: -151.410 where: short stacking energy: -96.287 Base-Backbone interact. energy: 3.140 local terms energy: -137.738182 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -1.570 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -916.041706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.041706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.041706 (E_RNA) where: Base-Base interactions energy: -642.917 where: short stacking energy: -264.064 Base-Backbone interact. energy: 0.774 local terms energy: -273.897973 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -86.379 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: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -895.179249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.179249 (E_RNA) where: Base-Base interactions energy: -611.349 where: short stacking energy: -259.488 Base-Backbone interact. energy: -1.078 local terms energy: -282.752721 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -79.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -873.784883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.784883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.784883 (E_RNA) where: Base-Base interactions energy: -604.175 where: short stacking energy: -251.426 Base-Backbone interact. energy: -0.546 local terms energy: -269.064178 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -82.537 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: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -848.398800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.398800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.398800 (E_RNA) where: Base-Base interactions energy: -572.219 where: short stacking energy: -255.206 Base-Backbone interact. energy: -0.081 local terms energy: -276.099278 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -77.507 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: 424 Temperature: 1.100000 Total energy: -820.716933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.716933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.716933 (E_RNA) where: Base-Base interactions energy: -571.827 where: short stacking energy: -253.830 Base-Backbone interact. energy: 0.021 local terms energy: -248.910998 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -77.882 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -746.482881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.482881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.482881 (E_RNA) where: Base-Base interactions energy: -501.623 where: short stacking energy: -224.568 Base-Backbone interact. energy: -0.217 local terms energy: -244.643705 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -612.105303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.105303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.105303 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -167.122 Base-Backbone interact. energy: 0.789 local terms energy: -199.503152 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -48.543 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -576.488273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.488273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488273 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -161.851 Base-Backbone interact. energy: 0.420 local terms energy: -216.929139 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -37.504 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -327.748586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.748586 (E_RNA) where: Base-Base interactions energy: -162.388 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.682 local terms energy: -164.678731 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -1.137 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -213.080572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.080572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.080572 (E_RNA) where: Base-Base interactions energy: -87.119 where: short stacking energy: -67.788 Base-Backbone interact. energy: 2.725 local terms energy: -128.686251 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: 10.329 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -906.650551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.650551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.650551 (E_RNA) where: Base-Base interactions energy: -630.462 where: short stacking energy: -264.686 Base-Backbone interact. energy: -0.212 local terms energy: -275.976726 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -82.307 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -889.711878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.711878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.711878 (E_RNA) where: Base-Base interactions energy: -613.086 where: short stacking energy: -264.068 Base-Backbone interact. energy: -0.174 local terms energy: -276.451294 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -77.798 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -886.752724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.752724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.752724 (E_RNA) where: Base-Base interactions energy: -617.803 where: short stacking energy: -260.698 Base-Backbone interact. energy: -0.376 local terms energy: -268.573177 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -858.802080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.802080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.802080 (E_RNA) where: Base-Base interactions energy: -601.105 where: short stacking energy: -270.612 Base-Backbone interact. energy: -0.132 local terms energy: -257.564815 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -803.748314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.748314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.748314 (E_RNA) where: Base-Base interactions energy: -552.067 where: short stacking energy: -237.885 Base-Backbone interact. energy: -0.539 local terms energy: -251.142706 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -76.720 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -752.189809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.189809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.189809 (E_RNA) where: Base-Base interactions energy: -509.120 where: short stacking energy: -222.573 Base-Backbone interact. energy: 0.784 local terms energy: -243.853124 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -663.792693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.792693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.792693 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -188.612 Base-Backbone interact. energy: -1.109 local terms energy: -219.294220 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -45.051 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -489.525605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.525605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525605 (E_RNA) where: Base-Base interactions energy: -295.614 where: short stacking energy: -135.703 Base-Backbone interact. energy: 0.158 local terms energy: -194.069715 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -30.202 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -299.462912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.462912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.462912 (E_RNA) where: Base-Base interactions energy: -150.345 where: short stacking energy: -75.336 Base-Backbone interact. energy: 0.415 local terms energy: -149.533203 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -219.498417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.498417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.498417 (E_RNA) where: Base-Base interactions energy: -86.313 where: short stacking energy: -53.485 Base-Backbone interact. energy: 0.651 local terms energy: -133.836982 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: 11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -922.558679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.558679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.558679 (E_RNA) where: Base-Base interactions energy: -654.868 where: short stacking energy: -254.623 Base-Backbone interact. energy: -0.665 local terms energy: -267.025929 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -82.323 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: 426 Temperature: 0.950000 Total energy: -910.295817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.295817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.295817 (E_RNA) where: Base-Base interactions energy: -637.091 where: short stacking energy: -254.931 Base-Backbone interact. energy: -1.531 local terms energy: -271.673864 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -79.832 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -870.264571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.264571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.264571 (E_RNA) where: Base-Base interactions energy: -605.735 where: short stacking energy: -260.374 Base-Backbone interact. energy: -0.992 local terms energy: -263.537192 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -84.859 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: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -826.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.564451 (E_RNA) where: Base-Base interactions energy: -575.787 where: short stacking energy: -248.373 Base-Backbone interact. energy: -0.388 local terms energy: -250.389248 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -79.551 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -816.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.644576 (E_RNA) where: Base-Base interactions energy: -555.936 where: short stacking energy: -229.829 Base-Backbone interact. energy: -1.352 local terms energy: -259.356967 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -74.792 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -749.954178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.954178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.954178 (E_RNA) where: Base-Base interactions energy: -515.603 where: short stacking energy: -218.046 Base-Backbone interact. energy: -0.167 local terms energy: -234.183895 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -68.009 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -673.039095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.039095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.039095 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -202.587 Base-Backbone interact. energy: -0.709 local terms energy: -232.069776 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -55.732 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -591.751861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751861 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -165.136 Base-Backbone interact. energy: -1.784 local terms energy: -211.451074 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -43.535 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -293.919466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.919466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.919466 (E_RNA) where: Base-Base interactions energy: -129.012 where: short stacking energy: -77.446 Base-Backbone interact. energy: 0.767 local terms energy: -165.675009 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -7.918 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -197.756381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.756381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.756381 (E_RNA) where: Base-Base interactions energy: -55.688 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.342 local terms energy: -141.726061 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -31.580 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -913.342062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.342062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.342062 (E_RNA) where: Base-Base interactions energy: -634.212 where: short stacking energy: -256.349 Base-Backbone interact. energy: 0.207 local terms energy: -279.336580 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -77.518 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -905.748722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.748722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.748722 (E_RNA) where: Base-Base interactions energy: -638.898 where: short stacking energy: -260.417 Base-Backbone interact. energy: -1.554 local terms energy: -265.296368 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -79.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -870.483485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.483485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.483485 (E_RNA) where: Base-Base interactions energy: -607.629 where: short stacking energy: -253.319 Base-Backbone interact. energy: -0.756 local terms energy: -262.099236 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -81.827 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: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -825.996636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.996636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.996636 (E_RNA) where: Base-Base interactions energy: -579.308 where: short stacking energy: -235.723 Base-Backbone interact. energy: -0.902 local terms energy: -245.786942 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -839.439168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.439168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.439168 (E_RNA) where: Base-Base interactions energy: -566.910 where: short stacking energy: -256.103 Base-Backbone interact. energy: -0.207 local terms energy: -272.322482 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -759.557195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.557195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.557195 (E_RNA) where: Base-Base interactions energy: -513.596 where: short stacking energy: -228.459 Base-Backbone interact. energy: -0.114 local terms energy: -245.847705 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -691.440707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.440707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.440707 (E_RNA) where: Base-Base interactions energy: -476.162 where: short stacking energy: -207.371 Base-Backbone interact. energy: -1.067 local terms energy: -214.212282 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -562.083192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083192 (E_RNA) where: Base-Base interactions energy: -363.044 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.355 local terms energy: -198.683500 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -38.076 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: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -329.081791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081791 (E_RNA) where: Base-Base interactions energy: -190.089 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.113 local terms energy: -138.879290 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -19.223 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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -213.122668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.122668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.122668 (E_RNA) where: Base-Base interactions energy: -87.521 where: short stacking energy: -67.709 Base-Backbone interact. energy: 0.646 local terms energy: -126.248570 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -929.678582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.678582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.678582 (E_RNA) where: Base-Base interactions energy: -645.119 where: short stacking energy: -248.463 Base-Backbone interact. energy: -0.550 local terms energy: -284.009637 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -899.025351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.025351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.025351 (E_RNA) where: Base-Base interactions energy: -624.940 where: short stacking energy: -253.611 Base-Backbone interact. energy: -0.473 local terms energy: -273.612246 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -82.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -873.483929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.483929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.483929 (E_RNA) where: Base-Base interactions energy: -610.415 where: short stacking energy: -249.218 Base-Backbone interact. energy: -0.276 local terms energy: -262.793302 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -75.666 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -853.583209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.583209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.583209 (E_RNA) where: Base-Base interactions energy: -582.095 where: short stacking energy: -233.850 Base-Backbone interact. energy: -1.049 local terms energy: -270.439484 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -73.459 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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -816.825387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.825387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.825387 (E_RNA) where: Base-Base interactions energy: -559.466 where: short stacking energy: -235.046 Base-Backbone interact. energy: -1.066 local terms energy: -256.293506 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -80.569 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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -777.324536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.324536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.324536 (E_RNA) where: Base-Base interactions energy: -547.240 where: short stacking energy: -235.104 Base-Backbone interact. energy: -0.463 local terms energy: -229.621781 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -69.916 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -679.193628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.193628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.193628 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -192.472 Base-Backbone interact. energy: -0.288 local terms energy: -235.782677 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -66.627 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -595.709217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.709217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.709217 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -168.646 Base-Backbone interact. energy: -1.676 local terms energy: -208.955102 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -46.323 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -307.880532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.880532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.880532 (E_RNA) where: Base-Base interactions energy: -165.155 where: short stacking energy: -85.673 Base-Backbone interact. energy: -1.272 local terms energy: -141.453165 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -7.039 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -247.775802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.775802 (E_RNA) where: Base-Base interactions energy: -101.292 where: short stacking energy: -63.971 Base-Backbone interact. energy: 0.262 local terms energy: -146.745801 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: 2.417 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -927.483648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.483648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.483648 (E_RNA) where: Base-Base interactions energy: -652.911 where: short stacking energy: -265.264 Base-Backbone interact. energy: -0.441 local terms energy: -274.131818 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -80.619 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -891.774915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.774915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.774915 (E_RNA) where: Base-Base interactions energy: -634.417 where: short stacking energy: -264.872 Base-Backbone interact. energy: 0.129 local terms energy: -257.486327 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -76.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -890.465202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.465202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.465202 (E_RNA) where: Base-Base interactions energy: -612.811 where: short stacking energy: -272.984 Base-Backbone interact. energy: -1.217 local terms energy: -276.436794 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -87.743 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -831.275157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.275157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.275157 (E_RNA) where: Base-Base interactions energy: -569.781 where: short stacking energy: -245.757 Base-Backbone interact. energy: -0.239 local terms energy: -261.255746 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -81.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -828.343094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.343094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.343094 (E_RNA) where: Base-Base interactions energy: -558.644 where: short stacking energy: -231.545 Base-Backbone interact. energy: -1.190 local terms energy: -268.508734 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -77.633 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -748.640188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.640188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.640188 (E_RNA) where: Base-Base interactions energy: -502.970 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.415 local terms energy: -245.255014 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -71.988 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -665.258068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.258068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.258068 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -183.661 Base-Backbone interact. energy: -1.052 local terms energy: -242.813268 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -63.890 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -578.784053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.784053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.784053 (E_RNA) where: Base-Base interactions energy: -375.181 where: short stacking energy: -146.958 Base-Backbone interact. energy: -2.526 local terms energy: -201.076783 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -38.479 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -285.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.077874 (E_RNA) where: Base-Base interactions energy: -132.072 where: short stacking energy: -73.773 Base-Backbone interact. energy: -1.010 local terms energy: -151.995977 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -239.271616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.271616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.271616 (E_RNA) where: Base-Base interactions energy: -77.205 where: short stacking energy: -66.178 Base-Backbone interact. energy: 2.797 local terms energy: -164.863300 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: 1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -931.585294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.585294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.585294 (E_RNA) where: Base-Base interactions energy: -639.150 where: short stacking energy: -261.638 Base-Backbone interact. energy: -1.180 local terms energy: -291.255462 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -79.795 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -885.967972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.967972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.967972 (E_RNA) where: Base-Base interactions energy: -603.100 where: short stacking energy: -253.113 Base-Backbone interact. energy: 0.050 local terms energy: -282.918460 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -82.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -855.596414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.596414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.596414 (E_RNA) where: Base-Base interactions energy: -578.355 where: short stacking energy: -253.825 Base-Backbone interact. energy: 0.353 local terms energy: -277.594100 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -82.443 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: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -856.568207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.568207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.568207 (E_RNA) where: Base-Base interactions energy: -606.714 where: short stacking energy: -273.310 Base-Backbone interact. energy: 0.385 local terms energy: -250.239134 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -813.474630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.474630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.474630 (E_RNA) where: Base-Base interactions energy: -565.766 where: short stacking energy: -246.613 Base-Backbone interact. energy: -1.342 local terms energy: -246.365944 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -74.147 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -760.773925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.773925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.773925 (E_RNA) where: Base-Base interactions energy: -518.047 where: short stacking energy: -208.547 Base-Backbone interact. energy: 1.274 local terms energy: -244.000644 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -67.687 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -680.362127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.362127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.362127 (E_RNA) where: Base-Base interactions energy: -468.113 where: short stacking energy: -193.061 Base-Backbone interact. energy: -1.556 local terms energy: -210.692573 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -57.323 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -633.353773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.353773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.353773 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.304 local terms energy: -206.769167 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -44.316 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: 430 Temperature: 1.300000 Total energy: -319.339300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.339300 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -78.843 Base-Backbone interact. energy: -1.210 local terms energy: -168.226211 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -0.291 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -233.898102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.898102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.898102 (E_RNA) where: Base-Base interactions energy: -85.806 where: short stacking energy: -45.103 Base-Backbone interact. energy: -1.700 local terms energy: -146.392445 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -907.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.290843 (E_RNA) where: Base-Base interactions energy: -629.414 where: short stacking energy: -250.712 Base-Backbone interact. energy: -0.967 local terms energy: -276.909025 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -80.295 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -888.673263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.673263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.673263 (E_RNA) where: Base-Base interactions energy: -605.059 where: short stacking energy: -273.859 Base-Backbone interact. energy: -0.012 local terms energy: -283.601961 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -85.149 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -854.617346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.617346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.617346 (E_RNA) where: Base-Base interactions energy: -601.976 where: short stacking energy: -244.089 Base-Backbone interact. energy: -0.487 local terms energy: -252.153710 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -860.283348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.283348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.283348 (E_RNA) where: Base-Base interactions energy: -585.875 where: short stacking energy: -252.027 Base-Backbone interact. energy: -0.966 local terms energy: -273.442387 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -82.910 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -774.542939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.542939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.542939 (E_RNA) where: Base-Base interactions energy: -509.987 where: short stacking energy: -232.365 Base-Backbone interact. energy: -0.431 local terms energy: -264.125794 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -75.960 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -758.452507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.452507 (E_RNA) where: Base-Base interactions energy: -508.632 where: short stacking energy: -224.296 Base-Backbone interact. energy: -0.937 local terms energy: -248.883580 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -69.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -629.757278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.757278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.757278 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -188.585 Base-Backbone interact. energy: -0.722 local terms energy: -228.463437 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -52.541 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -606.756175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756175 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -191.188 Base-Backbone interact. energy: 0.622 local terms energy: -205.524566 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -326.631673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.631673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.631673 (E_RNA) where: Base-Base interactions energy: -161.701 where: short stacking energy: -76.714 Base-Backbone interact. energy: -0.787 local terms energy: -164.143919 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: 0.689 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -247.577637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.577637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.577637 (E_RNA) where: Base-Base interactions energy: -105.210 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.630 local terms energy: -141.737814 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -899.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.943220 (E_RNA) where: Base-Base interactions energy: -615.055 where: short stacking energy: -249.050 Base-Backbone interact. energy: -1.558 local terms energy: -283.330210 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -84.041 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -890.452816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.452816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.452816 (E_RNA) where: Base-Base interactions energy: -601.034 where: short stacking energy: -263.067 Base-Backbone interact. energy: -0.548 local terms energy: -288.870376 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -87.904 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: 432 Temperature: 1.000000 Total energy: -866.584882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.584882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.584882 (E_RNA) where: Base-Base interactions energy: -585.284 where: short stacking energy: -255.679 Base-Backbone interact. energy: -0.384 local terms energy: -280.916515 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -80.302 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -838.289969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.289969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.289969 (E_RNA) where: Base-Base interactions energy: -574.937 where: short stacking energy: -240.649 Base-Backbone interact. energy: -1.821 local terms energy: -261.531963 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -78.996 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -795.066174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.066174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.066174 (E_RNA) where: Base-Base interactions energy: -540.693 where: short stacking energy: -247.555 Base-Backbone interact. energy: -0.184 local terms energy: -254.188834 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -80.833 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -769.777001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.777001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.777001 (E_RNA) where: Base-Base interactions energy: -513.686 where: short stacking energy: -232.473 Base-Backbone interact. energy: -1.180 local terms energy: -254.910262 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -72.751 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -643.924941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.924941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.924941 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -206.479 Base-Backbone interact. energy: -0.362 local terms energy: -205.635404 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.427 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -638.914423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.914423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.914423 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -176.410 Base-Backbone interact. energy: 0.076 local terms energy: -223.285639 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -343.919453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.919453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919453 (E_RNA) where: Base-Base interactions energy: -188.013 where: short stacking energy: -87.572 Base-Backbone interact. energy: 1.236 local terms energy: -157.142186 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -10.706 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -209.513431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.513431 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -64.663 Base-Backbone interact. energy: -1.669 local terms energy: -134.236900 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: 5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -928.162941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.162941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.162941 (E_RNA) where: Base-Base interactions energy: -653.405 where: short stacking energy: -269.955 Base-Backbone interact. energy: 0.374 local terms energy: -275.132211 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -84.318 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -887.069113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.069113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.069113 (E_RNA) where: Base-Base interactions energy: -611.058 where: short stacking energy: -265.897 Base-Backbone interact. energy: -0.415 local terms energy: -275.595370 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -86.007 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: 433 Temperature: 1.000000 Total energy: -865.404646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.404646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.404646 (E_RNA) where: Base-Base interactions energy: -597.110 where: short stacking energy: -270.161 Base-Backbone interact. energy: -0.113 local terms energy: -268.181700 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -82.935 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -862.455660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.455660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.455660 (E_RNA) where: Base-Base interactions energy: -605.815 where: short stacking energy: -240.895 Base-Backbone interact. energy: -0.806 local terms energy: -255.835090 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -80.789 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: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -803.226570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.226570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.226570 (E_RNA) where: Base-Base interactions energy: -530.536 where: short stacking energy: -230.008 Base-Backbone interact. energy: 1.119 local terms energy: -273.809940 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -76.199 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -742.207726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.207726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.207726 (E_RNA) where: Base-Base interactions energy: -512.223 where: short stacking energy: -219.698 Base-Backbone interact. energy: -0.400 local terms energy: -229.584994 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -62.843 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -644.947473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.947473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.947473 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -210.314 Base-Backbone interact. energy: -0.926 local terms energy: -213.231375 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -50.478 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -682.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.178499 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -209.076 Base-Backbone interact. energy: -0.470 local terms energy: -237.080693 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -72.475 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -319.923460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.923460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.923460 (E_RNA) where: Base-Base interactions energy: -173.165 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.605 local terms energy: -146.153664 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -4.360 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -249.404411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.404411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.404411 (E_RNA) where: Base-Base interactions energy: -114.958 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.313 local terms energy: -134.133483 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: 1.378 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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -890.513246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.513246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.513246 (E_RNA) where: Base-Base interactions energy: -608.054 where: short stacking energy: -275.174 Base-Backbone interact. energy: 0.304 local terms energy: -282.763442 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -86.258 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -890.779540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.779540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.779540 (E_RNA) where: Base-Base interactions energy: -626.541 where: short stacking energy: -260.323 Base-Backbone interact. energy: -0.593 local terms energy: -263.645746 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -82.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -870.665236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.665236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.665236 (E_RNA) where: Base-Base interactions energy: -599.403 where: short stacking energy: -254.528 Base-Backbone interact. energy: -1.565 local terms energy: -269.697464 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -84.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -842.621464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.621464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.621464 (E_RNA) where: Base-Base interactions energy: -568.783 where: short stacking energy: -246.114 Base-Backbone interact. energy: -0.650 local terms energy: -273.188700 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -77.821 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -766.206951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.206951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.206951 (E_RNA) where: Base-Base interactions energy: -523.235 where: short stacking energy: -239.134 Base-Backbone interact. energy: -0.373 local terms energy: -242.599044 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -785.421779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.421779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.421779 (E_RNA) where: Base-Base interactions energy: -549.124 where: short stacking energy: -213.116 Base-Backbone interact. energy: -0.501 local terms energy: -235.796435 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -67.177 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -664.264911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.264911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.264911 (E_RNA) where: Base-Base interactions energy: -473.369 where: short stacking energy: -201.493 Base-Backbone interact. energy: 2.892 local terms energy: -193.786977 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -52.015 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -622.029001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.029001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.029001 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -183.678 Base-Backbone interact. energy: -1.155 local terms energy: -212.304728 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -51.246 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -324.534450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.534450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.534450 (E_RNA) where: Base-Base interactions energy: -173.208 where: short stacking energy: -98.497 Base-Backbone interact. energy: 0.997 local terms energy: -152.323018 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -212.461750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461750 (E_RNA) where: Base-Base interactions energy: -74.583 where: short stacking energy: -62.214 Base-Backbone interact. energy: 3.929 local terms energy: -141.807761 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: 1.185 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -886.092773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.092773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.092773 (E_RNA) where: Base-Base interactions energy: -610.386 where: short stacking energy: -269.887 Base-Backbone interact. energy: -0.110 local terms energy: -275.597012 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -84.866 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: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -892.902164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.902164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.902164 (E_RNA) where: Base-Base interactions energy: -619.612 where: short stacking energy: -264.778 Base-Backbone interact. energy: -0.599 local terms energy: -272.692021 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -81.221 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -859.372746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.372746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.372746 (E_RNA) where: Base-Base interactions energy: -595.791 where: short stacking energy: -252.994 Base-Backbone interact. energy: 0.294 local terms energy: -263.875279 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -80.123 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -840.162493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.162493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.162493 (E_RNA) where: Base-Base interactions energy: -576.574 where: short stacking energy: -248.372 Base-Backbone interact. energy: -0.543 local terms energy: -263.045174 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -751.444050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.444050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.444050 (E_RNA) where: Base-Base interactions energy: -510.340 where: short stacking energy: -205.567 Base-Backbone interact. energy: -1.487 local terms energy: -239.616639 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -737.895917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.895917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.895917 (E_RNA) where: Base-Base interactions energy: -504.489 where: short stacking energy: -218.950 Base-Backbone interact. energy: -0.283 local terms energy: -233.124063 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -67.805 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -612.059418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059418 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -186.919 Base-Backbone interact. energy: 1.117 local terms energy: -204.842172 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -579.224395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224395 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -157.489 Base-Backbone interact. energy: -1.572 local terms energy: -185.488895 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -38.814 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -342.893482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.893482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.893482 (E_RNA) where: Base-Base interactions energy: -190.295 where: short stacking energy: -111.354 Base-Backbone interact. energy: -1.145 local terms energy: -151.453692 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -9.497 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -225.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.030548 (E_RNA) where: Base-Base interactions energy: -77.196 where: short stacking energy: -69.397 Base-Backbone interact. energy: 0.398 local terms energy: -148.232479 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: 1.361 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -922.514548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.514548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.514548 (E_RNA) where: Base-Base interactions energy: -631.094 where: short stacking energy: -262.699 Base-Backbone interact. energy: -2.050 local terms energy: -289.371086 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -84.799 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -868.544492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.544492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.544492 (E_RNA) where: Base-Base interactions energy: -597.986 where: short stacking energy: -252.611 Base-Backbone interact. energy: -0.999 local terms energy: -269.560291 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -83.640 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -858.896664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.896664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.896664 (E_RNA) where: Base-Base interactions energy: -587.944 where: short stacking energy: -244.703 Base-Backbone interact. energy: 0.093 local terms energy: -271.045091 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -839.541803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.541803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.541803 (E_RNA) where: Base-Base interactions energy: -573.919 where: short stacking energy: -247.463 Base-Backbone interact. energy: -0.924 local terms energy: -264.698949 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -85.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -741.218124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.218124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.218124 (E_RNA) where: Base-Base interactions energy: -495.861 where: short stacking energy: -195.702 Base-Backbone interact. energy: -0.281 local terms energy: -245.075731 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -63.587 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -726.819692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.819692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.819692 (E_RNA) where: Base-Base interactions energy: -484.828 where: short stacking energy: -201.838 Base-Backbone interact. energy: -0.862 local terms energy: -241.129551 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -60.064 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -630.813784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.813784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.813784 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -186.501 Base-Backbone interact. energy: 0.591 local terms energy: -225.551957 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -51.136 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -574.033998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033998 (E_RNA) where: Base-Base interactions energy: -381.053 where: short stacking energy: -151.360 Base-Backbone interact. energy: 0.012 local terms energy: -192.993531 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -39.718 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -295.155572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.155572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.155572 (E_RNA) where: Base-Base interactions energy: -136.471 where: short stacking energy: -87.554 Base-Backbone interact. energy: -1.092 local terms energy: -157.592331 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -29.829 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -217.677093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.677093 (E_RNA) where: Base-Base interactions energy: -81.728 where: short stacking energy: -57.567 Base-Backbone interact. energy: -1.405 local terms energy: -134.544677 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -920.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.422093 (E_RNA) where: Base-Base interactions energy: -648.598 where: short stacking energy: -263.247 Base-Backbone interact. energy: -1.186 local terms energy: -270.638549 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -84.351 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -900.297405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.297405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.297405 (E_RNA) where: Base-Base interactions energy: -631.703 where: short stacking energy: -259.465 Base-Backbone interact. energy: -0.866 local terms energy: -267.728236 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -61.039 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -79.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -851.907430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.907430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.907430 (E_RNA) where: Base-Base interactions energy: -589.771 where: short stacking energy: -255.349 Base-Backbone interact. energy: -0.230 local terms energy: -261.906415 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -78.657 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -825.134153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.134153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.134153 (E_RNA) where: Base-Base interactions energy: -564.920 where: short stacking energy: -244.433 Base-Backbone interact. energy: -0.151 local terms energy: -260.062575 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -73.143 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -747.302819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.302819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.302819 (E_RNA) where: Base-Base interactions energy: -510.987 where: short stacking energy: -216.801 Base-Backbone interact. energy: -1.007 local terms energy: -235.308679 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -758.991861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.991861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.991861 (E_RNA) where: Base-Base interactions energy: -520.049 where: short stacking energy: -239.347 Base-Backbone interact. energy: -0.794 local terms energy: -238.148050 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -640.133481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.133481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.133481 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -184.620 Base-Backbone interact. energy: -0.413 local terms energy: -214.945429 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.314 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -524.287585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.287585 (E_RNA) where: Base-Base interactions energy: -350.085 where: short stacking energy: -153.320 Base-Backbone interact. energy: -1.334 local terms energy: -172.867827 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -35.028 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -302.466553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.466553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466553 (E_RNA) where: Base-Base interactions energy: -155.344 where: short stacking energy: -92.810 Base-Backbone interact. energy: -1.054 local terms energy: -146.068261 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -7.771 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: 437 Temperature: 1.350000 Total energy: -224.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.181299 (E_RNA) where: Base-Base interactions energy: -72.039 where: short stacking energy: -62.642 Base-Backbone interact. energy: -0.627 local terms energy: -151.515419 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: 1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -910.994275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.994275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.994275 (E_RNA) where: Base-Base interactions energy: -614.059 where: short stacking energy: -267.409 Base-Backbone interact. energy: -1.487 local terms energy: -295.448884 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -85.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -912.096392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.096392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.096392 (E_RNA) where: Base-Base interactions energy: -626.219 where: short stacking energy: -260.692 Base-Backbone interact. energy: -1.079 local terms energy: -284.798618 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -84.396 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: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -841.229062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.229062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.229062 (E_RNA) where: Base-Base interactions energy: -593.203 where: short stacking energy: -245.920 Base-Backbone interact. energy: -0.143 local terms energy: -247.882743 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -72.416 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -866.671768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.671768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.671768 (E_RNA) where: Base-Base interactions energy: -601.567 where: short stacking energy: -253.562 Base-Backbone interact. energy: -0.476 local terms energy: -264.629406 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -84.548 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -773.609234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.609234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.609234 (E_RNA) where: Base-Base interactions energy: -513.822 where: short stacking energy: -233.504 Base-Backbone interact. energy: -0.677 local terms energy: -259.109663 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -76.861 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -722.561024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.561024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.561024 (E_RNA) where: Base-Base interactions energy: -500.468 where: short stacking energy: -207.332 Base-Backbone interact. energy: -0.072 local terms energy: -222.020631 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -620.312734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.312734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.312734 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -177.460 Base-Backbone interact. energy: -0.252 local terms energy: -217.084637 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -47.501 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -563.588457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.588457 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -155.048 Base-Backbone interact. energy: 1.899 local terms energy: -199.979052 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -344.184787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.184787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184787 (E_RNA) where: Base-Base interactions energy: -175.421 where: short stacking energy: -95.011 Base-Backbone interact. energy: -0.930 local terms energy: -167.833211 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -7.958 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -230.556862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.556862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.556862 (E_RNA) where: Base-Base interactions energy: -86.953 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.324 local terms energy: -143.279552 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -11.382 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -901.319961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.319961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.319961 (E_RNA) where: Base-Base interactions energy: -634.784 where: short stacking energy: -269.944 Base-Backbone interact. energy: -1.658 local terms energy: -264.877909 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -915.364716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.364716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.364716 (E_RNA) where: Base-Base interactions energy: -639.885 where: short stacking energy: -257.739 Base-Backbone interact. energy: 4.927 local terms energy: -280.406434 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -77.918 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -854.565504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.565504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.565504 (E_RNA) where: Base-Base interactions energy: -581.931 where: short stacking energy: -238.236 Base-Backbone interact. energy: -0.217 local terms energy: -272.417334 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -851.949670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.949670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.949670 (E_RNA) where: Base-Base interactions energy: -587.923 where: short stacking energy: -265.682 Base-Backbone interact. energy: -1.294 local terms energy: -262.732781 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -83.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -758.089941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.089941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.089941 (E_RNA) where: Base-Base interactions energy: -505.413 where: short stacking energy: -217.205 Base-Backbone interact. energy: -1.247 local terms energy: -251.429595 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -726.228489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.228489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.228489 (E_RNA) where: Base-Base interactions energy: -489.051 where: short stacking energy: -220.368 Base-Backbone interact. energy: 0.308 local terms energy: -237.485374 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -69.386 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -598.199925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199925 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -179.895 Base-Backbone interact. energy: -0.601 local terms energy: -201.111701 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -574.288114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288114 (E_RNA) where: Base-Base interactions energy: -371.083 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.396 local terms energy: -202.809615 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -42.193 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -313.601490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.601490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.601490 (E_RNA) where: Base-Base interactions energy: -151.844 where: short stacking energy: -78.213 Base-Backbone interact. energy: -1.585 local terms energy: -160.172661 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -38.053 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: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -194.293824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.293824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.293824 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -45.680 Base-Backbone interact. energy: -1.110 local terms energy: -140.499793 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: 5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -925.257859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.257859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.257859 (E_RNA) where: Base-Base interactions energy: -643.144 where: short stacking energy: -268.259 Base-Backbone interact. energy: -1.321 local terms energy: -280.792218 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -80.272 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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -882.221158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.221158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.221158 (E_RNA) where: Base-Base interactions energy: -613.141 where: short stacking energy: -254.348 Base-Backbone interact. energy: -0.905 local terms energy: -268.174996 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -83.587 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -867.169163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.169163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.169163 (E_RNA) where: Base-Base interactions energy: -594.116 where: short stacking energy: -246.748 Base-Backbone interact. energy: -0.018 local terms energy: -273.035363 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -80.432 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -865.746896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.746896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.746896 (E_RNA) where: Base-Base interactions energy: -597.450 where: short stacking energy: -255.280 Base-Backbone interact. energy: 0.738 local terms energy: -269.034655 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -778.178605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.178605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.178605 (E_RNA) where: Base-Base interactions energy: -535.336 where: short stacking energy: -225.189 Base-Backbone interact. energy: -0.967 local terms energy: -241.875500 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -78.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -704.480701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.480701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.480701 (E_RNA) where: Base-Base interactions energy: -459.930 where: short stacking energy: -190.984 Base-Backbone interact. energy: 0.458 local terms energy: -245.007879 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -56.268 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: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -562.828758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828758 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -157.732 Base-Backbone interact. energy: 0.177 local terms energy: -201.343013 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -43.172 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -602.577777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577777 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -166.196 Base-Backbone interact. energy: 0.923 local terms energy: -205.320241 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -42.776 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -313.698517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.698517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.698517 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -92.631 Base-Backbone interact. energy: -1.171 local terms energy: -160.002704 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -14.937 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: 440 Temperature: 1.350000 Total energy: -207.475975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.475975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.475975 (E_RNA) where: Base-Base interactions energy: -69.661 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.514 local terms energy: -137.300872 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.357 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -931.012630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.012630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.012630 (E_RNA) where: Base-Base interactions energy: -652.042 where: short stacking energy: -274.240 Base-Backbone interact. energy: -0.998 local terms energy: -277.972218 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -83.013 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: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -894.566473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.566473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.566473 (E_RNA) where: Base-Base interactions energy: -625.385 where: short stacking energy: -263.527 Base-Backbone interact. energy: -0.955 local terms energy: -268.226930 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -859.805912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.805912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.805912 (E_RNA) where: Base-Base interactions energy: -603.491 where: short stacking energy: -249.342 Base-Backbone interact. energy: 0.225 local terms energy: -256.539870 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -786.098871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.098871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.098871 (E_RNA) where: Base-Base interactions energy: -528.249 where: short stacking energy: -240.912 Base-Backbone interact. energy: -0.247 local terms energy: -257.602607 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -81.133 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: 441 Temperature: 1.100000 Total energy: -845.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.033163 (E_RNA) where: Base-Base interactions energy: -571.310 where: short stacking energy: -256.843 Base-Backbone interact. energy: -0.744 local terms energy: -272.979401 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -80.780 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -719.813723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.813723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.813723 (E_RNA) where: Base-Base interactions energy: -494.552 where: short stacking energy: -211.015 Base-Backbone interact. energy: 1.661 local terms energy: -226.922802 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -64.352 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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -546.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747090 (E_RNA) where: Base-Base interactions energy: -351.088 where: short stacking energy: -144.782 Base-Backbone interact. energy: -1.400 local terms energy: -194.259522 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -588.877000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.877000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877000 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -180.479 Base-Backbone interact. energy: -0.245 local terms energy: -186.777325 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -45.693 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -299.146204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.146204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.146204 (E_RNA) where: Base-Base interactions energy: -146.015 where: short stacking energy: -77.397 Base-Backbone interact. energy: 1.340 local terms energy: -154.470726 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -7.904 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -190.540739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.540739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.540739 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -51.445 Base-Backbone interact. energy: 0.533 local terms energy: -133.489202 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: 10.795 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -908.468941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.468941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.468941 (E_RNA) where: Base-Base interactions energy: -637.032 where: short stacking energy: -261.221 Base-Backbone interact. energy: -1.636 local terms energy: -269.800855 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -82.883 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: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -876.084683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.084683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.084683 (E_RNA) where: Base-Base interactions energy: -609.443 where: short stacking energy: -258.625 Base-Backbone interact. energy: -0.278 local terms energy: -266.363585 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -85.502 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: 442 Temperature: 1.000000 Total energy: -874.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.790299 (E_RNA) where: Base-Base interactions energy: -604.802 where: short stacking energy: -263.424 Base-Backbone interact. energy: -0.055 local terms energy: -269.932803 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -76.890 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -815.721953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.721953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.721953 (E_RNA) where: Base-Base interactions energy: -536.137 where: short stacking energy: -241.104 Base-Backbone interact. energy: -0.896 local terms energy: -278.689155 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -79.985 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -836.996338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.996338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.996338 (E_RNA) where: Base-Base interactions energy: -577.346 where: short stacking energy: -241.342 Base-Backbone interact. energy: -0.147 local terms energy: -259.503346 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -79.752 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -759.718280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.718280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.718280 (E_RNA) where: Base-Base interactions energy: -505.066 where: short stacking energy: -223.757 Base-Backbone interact. energy: -0.383 local terms energy: -254.268634 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -617.146817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.146817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.146817 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -174.181 Base-Backbone interact. energy: 1.807 local terms energy: -220.884180 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -55.467 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -536.489798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.489798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489798 (E_RNA) where: Base-Base interactions energy: -321.674 where: short stacking energy: -156.094 Base-Backbone interact. energy: 0.189 local terms energy: -215.005170 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -38.971 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -330.416151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.416151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.416151 (E_RNA) where: Base-Base interactions energy: -180.669 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.318 local terms energy: -149.428911 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -17.520 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: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -209.210151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.210151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.210151 (E_RNA) where: Base-Base interactions energy: -62.673 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.311 local terms energy: -146.225728 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: 2.012 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -914.547454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.547454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.547454 (E_RNA) where: Base-Base interactions energy: -630.595 where: short stacking energy: -277.549 Base-Backbone interact. energy: 1.086 local terms energy: -285.037992 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -893.643841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.643841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.643841 (E_RNA) where: Base-Base interactions energy: -608.724 where: short stacking energy: -270.908 Base-Backbone interact. energy: -0.635 local terms energy: -284.284845 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -83.908 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: 443 Temperature: 1.000000 Total energy: -854.988568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.988568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.988568 (E_RNA) where: Base-Base interactions energy: -587.657 where: short stacking energy: -242.408 Base-Backbone interact. energy: -0.522 local terms energy: -266.809254 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -73.139 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: 443 Temperature: 1.050000 Total energy: -865.412300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.412300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.412300 (E_RNA) where: Base-Base interactions energy: -605.338 where: short stacking energy: -249.422 Base-Backbone interact. energy: -0.017 local terms energy: -260.057309 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -794.973453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.973453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.973453 (E_RNA) where: Base-Base interactions energy: -540.760 where: short stacking energy: -233.275 Base-Backbone interact. energy: -1.072 local terms energy: -253.141824 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -70.997 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -749.689359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.689359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.689359 (E_RNA) where: Base-Base interactions energy: -504.517 where: short stacking energy: -235.147 Base-Backbone interact. energy: -0.050 local terms energy: -245.122803 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -613.395777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.395777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.395777 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -181.166 Base-Backbone interact. energy: -0.596 local terms energy: -208.251598 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -530.438872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.438872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.438872 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -162.417 Base-Backbone interact. energy: 1.122 local terms energy: -191.729407 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -315.675878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.675878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.675878 (E_RNA) where: Base-Base interactions energy: -179.731 where: short stacking energy: -103.412 Base-Backbone interact. energy: 0.559 local terms energy: -136.503874 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -9.852 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -206.153763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.153763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.153763 (E_RNA) where: Base-Base interactions energy: -77.171 where: short stacking energy: -56.180 Base-Backbone interact. energy: 0.576 local terms energy: -129.559323 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: 11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -915.218271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.218271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.218271 (E_RNA) where: Base-Base interactions energy: -630.520 where: short stacking energy: -254.967 Base-Backbone interact. energy: -0.418 local terms energy: -284.280137 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -78.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -916.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.437302 (E_RNA) where: Base-Base interactions energy: -640.949 where: short stacking energy: -269.557 Base-Backbone interact. energy: -1.637 local terms energy: -273.850456 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -82.452 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -860.000083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.000083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.000083 (E_RNA) where: Base-Base interactions energy: -593.955 where: short stacking energy: -252.457 Base-Backbone interact. energy: 0.015 local terms energy: -266.059711 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -848.429210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.429210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.429210 (E_RNA) where: Base-Base interactions energy: -592.239 where: short stacking energy: -248.125 Base-Backbone interact. energy: -0.314 local terms energy: -255.875890 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -77.779 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -764.127738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.127738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.127738 (E_RNA) where: Base-Base interactions energy: -519.486 where: short stacking energy: -215.125 Base-Backbone interact. energy: 0.655 local terms energy: -245.296326 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -752.986720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.986720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.986720 (E_RNA) where: Base-Base interactions energy: -506.476 where: short stacking energy: -219.706 Base-Backbone interact. energy: -0.425 local terms energy: -246.086005 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -596.075726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075726 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -167.660 Base-Backbone interact. energy: 1.596 local terms energy: -221.152200 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.047 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -555.474065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474065 (E_RNA) where: Base-Base interactions energy: -370.343 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.276 local terms energy: -184.855396 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -47.949 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -347.334283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.334283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.334283 (E_RNA) where: Base-Base interactions energy: -179.710 where: short stacking energy: -81.656 Base-Backbone interact. energy: -1.164 local terms energy: -166.460931 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -2.706 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: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -214.525110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.525110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.525110 (E_RNA) where: Base-Base interactions energy: -74.041 where: short stacking energy: -57.857 Base-Backbone interact. energy: -1.396 local terms energy: -139.088316 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: 9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -900.968562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.968562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.968562 (E_RNA) where: Base-Base interactions energy: -636.268 where: short stacking energy: -251.230 Base-Backbone interact. energy: 0.202 local terms energy: -264.902681 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -75.493 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: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -902.872937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.872937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.872937 (E_RNA) where: Base-Base interactions energy: -626.250 where: short stacking energy: -260.372 Base-Backbone interact. energy: -0.674 local terms energy: -275.948558 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -80.312 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: 445 Temperature: 1.000000 Total energy: -851.714690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.714690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.714690 (E_RNA) where: Base-Base interactions energy: -582.408 where: short stacking energy: -250.517 Base-Backbone interact. energy: -2.426 local terms energy: -266.881067 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -80.767 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -853.527856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.527856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.527856 (E_RNA) where: Base-Base interactions energy: -594.944 where: short stacking energy: -248.763 Base-Backbone interact. energy: -0.388 local terms energy: -258.195539 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -757.902625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.902625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.902625 (E_RNA) where: Base-Base interactions energy: -522.545 where: short stacking energy: -223.084 Base-Backbone interact. energy: -0.706 local terms energy: -234.651012 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -731.088835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.088835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.088835 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -212.954 Base-Backbone interact. energy: -0.086 local terms energy: -230.889436 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -604.504463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504463 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -183.282 Base-Backbone interact. energy: -0.392 local terms energy: -228.868476 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -50.214 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -561.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414592 (E_RNA) where: Base-Base interactions energy: -361.127 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.380 local terms energy: -199.908153 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -39.081 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -315.959428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.959428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959428 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -75.538 Base-Backbone interact. energy: 0.127 local terms energy: -169.345544 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -4.006 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -219.055223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.055223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.055223 (E_RNA) where: Base-Base interactions energy: -85.268 where: short stacking energy: -67.634 Base-Backbone interact. energy: 0.685 local terms energy: -134.473022 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: 5.502 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -914.360466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.360466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.360466 (E_RNA) where: Base-Base interactions energy: -632.817 where: short stacking energy: -282.275 Base-Backbone interact. energy: -0.548 local terms energy: -280.996042 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -84.712 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -875.415085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.415085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.415085 (E_RNA) where: Base-Base interactions energy: -618.265 where: short stacking energy: -255.917 Base-Backbone interact. energy: 0.629 local terms energy: -257.779570 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -78.357 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -845.349617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.349617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.349617 (E_RNA) where: Base-Base interactions energy: -583.918 where: short stacking energy: -250.591 Base-Backbone interact. energy: -0.196 local terms energy: -261.235763 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -77.388 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: 446 Temperature: 1.050000 Total energy: -859.984577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.984577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.984577 (E_RNA) where: Base-Base interactions energy: -591.042 where: short stacking energy: -251.468 Base-Backbone interact. energy: 0.293 local terms energy: -269.235480 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -85.612 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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -767.086674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.086674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.086674 (E_RNA) where: Base-Base interactions energy: -507.114 where: short stacking energy: -232.446 Base-Backbone interact. energy: 1.587 local terms energy: -261.560436 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -768.839637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.839637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.839637 (E_RNA) where: Base-Base interactions energy: -525.112 where: short stacking energy: -220.134 Base-Backbone interact. energy: -0.291 local terms energy: -243.436739 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -67.249 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -597.183644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183644 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -174.382 Base-Backbone interact. energy: 0.639 local terms energy: -200.038117 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -46.786 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -584.511811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.511811 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -157.357 Base-Backbone interact. energy: 0.642 local terms energy: -209.095711 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -36.304 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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -320.444488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.444488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.444488 (E_RNA) where: Base-Base interactions energy: -172.683 where: short stacking energy: -88.623 Base-Backbone interact. energy: 0.207 local terms energy: -147.968601 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -8.916 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -215.979333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.979333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.979333 (E_RNA) where: Base-Base interactions energy: -73.735 where: short stacking energy: -65.133 Base-Backbone interact. energy: -1.630 local terms energy: -140.614870 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: 5.916 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -908.645039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.645039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.645039 (E_RNA) where: Base-Base interactions energy: -625.307 where: short stacking energy: -271.390 Base-Backbone interact. energy: 0.986 local terms energy: -284.324429 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -84.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -884.278310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.278310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.278310 (E_RNA) where: Base-Base interactions energy: -613.901 where: short stacking energy: -261.653 Base-Backbone interact. energy: -0.425 local terms energy: -269.952292 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -76.279 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -844.740161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.740161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.740161 (E_RNA) where: Base-Base interactions energy: -586.813 where: short stacking energy: -238.338 Base-Backbone interact. energy: -0.260 local terms energy: -257.668087 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -871.210566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.210566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.210566 (E_RNA) where: Base-Base interactions energy: -594.111 where: short stacking energy: -250.845 Base-Backbone interact. energy: -1.877 local terms energy: -275.223036 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -83.247 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: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -764.306866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.306866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.306866 (E_RNA) where: Base-Base interactions energy: -511.868 where: short stacking energy: -219.251 Base-Backbone interact. energy: -0.565 local terms energy: -251.873698 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -72.027 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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -745.666554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.666554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.666554 (E_RNA) where: Base-Base interactions energy: -507.039 where: short stacking energy: -214.046 Base-Backbone interact. energy: 2.896 local terms energy: -241.523633 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -624.195944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.195944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.195944 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -185.510 Base-Backbone interact. energy: -0.842 local terms energy: -223.344699 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -54.595 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -616.705707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.705707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.705707 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -168.226 Base-Backbone interact. energy: -1.009 local terms energy: -222.157128 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -305.338639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.338639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.338639 (E_RNA) where: Base-Base interactions energy: -161.840 where: short stacking energy: -72.701 Base-Backbone interact. energy: 1.379 local terms energy: -144.877811 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -27.957 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -196.332744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.332744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.332744 (E_RNA) where: Base-Base interactions energy: -70.683 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.961 local terms energy: -124.689272 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: 8.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -910.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.716791 (E_RNA) where: Base-Base interactions energy: -635.417 where: short stacking energy: -271.704 Base-Backbone interact. energy: -0.128 local terms energy: -275.171265 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -896.402684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.402684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.402684 (E_RNA) where: Base-Base interactions energy: -607.925 where: short stacking energy: -255.807 Base-Backbone interact. energy: -0.713 local terms energy: -287.764261 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -79.068 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -882.928290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.928290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.928290 (E_RNA) where: Base-Base interactions energy: -614.984 where: short stacking energy: -261.374 Base-Backbone interact. energy: -0.371 local terms energy: -267.572721 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -86.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -862.813317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.813317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.813317 (E_RNA) where: Base-Base interactions energy: -589.369 where: short stacking energy: -242.527 Base-Backbone interact. energy: -1.881 local terms energy: -271.563022 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -78.621 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -760.643443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.643443 (E_RNA) where: Base-Base interactions energy: -504.467 where: short stacking energy: -211.094 Base-Backbone interact. energy: -1.544 local terms energy: -254.632941 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -65.837 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -741.676071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.676071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.676071 (E_RNA) where: Base-Base interactions energy: -491.750 where: short stacking energy: -209.852 Base-Backbone interact. energy: -0.225 local terms energy: -249.701368 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -66.854 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -629.469664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.469664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.469664 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -189.960 Base-Backbone interact. energy: -1.128 local terms energy: -214.956214 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -48.190 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -594.810949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.810949 (E_RNA) where: Base-Base interactions energy: -376.514 where: short stacking energy: -166.321 Base-Backbone interact. energy: -1.826 local terms energy: -216.470883 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -51.171 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -331.082735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.082735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.082735 (E_RNA) where: Base-Base interactions energy: -189.067 where: short stacking energy: -105.505 Base-Backbone interact. energy: 0.110 local terms energy: -142.125432 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.963 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -216.136999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.136999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.136999 (E_RNA) where: Base-Base interactions energy: -90.610 where: short stacking energy: -60.872 Base-Backbone interact. energy: -0.535 local terms energy: -124.992046 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: 8.045 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: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -902.753517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.753517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.753517 (E_RNA) where: Base-Base interactions energy: -612.171 where: short stacking energy: -264.789 Base-Backbone interact. energy: -1.428 local terms energy: -289.154978 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -80.136 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: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -893.115539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.115539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.115539 (E_RNA) where: Base-Base interactions energy: -616.147 where: short stacking energy: -254.614 Base-Backbone interact. energy: -1.237 local terms energy: -275.731662 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -78.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -865.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.890188 (E_RNA) where: Base-Base interactions energy: -598.395 where: short stacking energy: -254.604 Base-Backbone interact. energy: -0.724 local terms energy: -266.770559 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -857.390775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.390775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.390775 (E_RNA) where: Base-Base interactions energy: -581.277 where: short stacking energy: -257.289 Base-Backbone interact. energy: -0.310 local terms energy: -275.803741 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -83.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -778.075181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.075181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.075181 (E_RNA) where: Base-Base interactions energy: -520.472 where: short stacking energy: -237.392 Base-Backbone interact. energy: 2.186 local terms energy: -259.789508 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -75.315 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -692.960109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.960109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.960109 (E_RNA) where: Base-Base interactions energy: -471.633 where: short stacking energy: -213.283 Base-Backbone interact. energy: -0.538 local terms energy: -220.789213 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -64.437 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -638.631134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.631134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.631134 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -164.943 Base-Backbone interact. energy: -1.838 local terms energy: -233.010256 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -579.639902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.639902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639902 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -171.159 Base-Backbone interact. energy: 0.454 local terms energy: -199.521650 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -45.530 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: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -328.725246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.725246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.725246 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -95.367 Base-Backbone interact. energy: -1.742 local terms energy: -172.024806 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -214.806607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.806607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.806607 (E_RNA) where: Base-Base interactions energy: -76.627 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.397 local terms energy: -137.782640 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -909.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.278117 (E_RNA) where: Base-Base interactions energy: -623.638 where: short stacking energy: -268.175 Base-Backbone interact. energy: -0.604 local terms energy: -285.035259 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -84.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -882.206616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.206616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.206616 (E_RNA) where: Base-Base interactions energy: -604.315 where: short stacking energy: -247.343 Base-Backbone interact. energy: -1.349 local terms energy: -276.542232 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -80.034 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: 450 Temperature: 1.000000 Total energy: -900.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.481506 (E_RNA) where: Base-Base interactions energy: -604.404 where: short stacking energy: -270.022 Base-Backbone interact. energy: -0.181 local terms energy: -295.895904 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -90.468 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -861.702572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.702572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.702572 (E_RNA) where: Base-Base interactions energy: -600.658 where: short stacking energy: -260.614 Base-Backbone interact. energy: 2.896 local terms energy: -263.940724 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -80.939 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -779.051596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.051596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.051596 (E_RNA) where: Base-Base interactions energy: -525.006 where: short stacking energy: -222.712 Base-Backbone interact. energy: 1.224 local terms energy: -255.269639 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -75.928 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: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -677.865651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.865651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.865651 (E_RNA) where: Base-Base interactions energy: -471.985 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.422 local terms energy: -205.458828 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -635.703468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.703468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.703468 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -173.756 Base-Backbone interact. energy: 1.237 local terms energy: -224.255057 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -53.330 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -584.584035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584035 (E_RNA) where: Base-Base interactions energy: -375.347 where: short stacking energy: -177.682 Base-Backbone interact. energy: -1.933 local terms energy: -207.304338 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -45.106 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: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -334.339885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.339885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.339885 (E_RNA) where: Base-Base interactions energy: -170.694 where: short stacking energy: -96.565 Base-Backbone interact. energy: -2.181 local terms energy: -161.464472 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -11.644 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -233.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.693981 (E_RNA) where: Base-Base interactions energy: -75.047 where: short stacking energy: -62.231 Base-Backbone interact. energy: -2.918 local terms energy: -155.729069 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -24.957 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -916.557989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.557989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.557989 (E_RNA) where: Base-Base interactions energy: -636.028 where: short stacking energy: -254.645 Base-Backbone interact. energy: -0.171 local terms energy: -280.358656 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -83.291 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -899.775618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.775618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.775618 (E_RNA) where: Base-Base interactions energy: -612.073 where: short stacking energy: -266.769 Base-Backbone interact. energy: 0.592 local terms energy: -288.294343 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -88.685 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -865.654889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.654889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.654889 (E_RNA) where: Base-Base interactions energy: -592.187 where: short stacking energy: -248.710 Base-Backbone interact. energy: -0.451 local terms energy: -273.016646 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -78.891 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -835.574806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.574806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.574806 (E_RNA) where: Base-Base interactions energy: -565.376 where: short stacking energy: -248.807 Base-Backbone interact. energy: 1.503 local terms energy: -271.702058 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -770.520569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.520569 (E_RNA) where: Base-Base interactions energy: -515.879 where: short stacking energy: -232.474 Base-Backbone interact. energy: 0.009 local terms energy: -254.649997 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -73.205 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -692.789782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.789782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.789782 (E_RNA) where: Base-Base interactions energy: -459.900 where: short stacking energy: -199.023 Base-Backbone interact. energy: -1.008 local terms energy: -231.882110 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -62.498 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -627.100755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.100755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.100755 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -170.327 Base-Backbone interact. energy: 0.073 local terms energy: -220.738419 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -52.663 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: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -577.426878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426878 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -160.315 Base-Backbone interact. energy: -1.983 local terms energy: -221.396948 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -45.282 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: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -332.985801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.985801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.985801 (E_RNA) where: Base-Base interactions energy: -186.012 where: short stacking energy: -113.777 Base-Backbone interact. energy: 0.361 local terms energy: -147.334867 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -222.635600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.635600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.635600 (E_RNA) where: Base-Base interactions energy: -91.991 where: short stacking energy: -73.067 Base-Backbone interact. energy: -0.922 local terms energy: -129.722388 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: 15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -900.798583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.798583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.798583 (E_RNA) where: Base-Base interactions energy: -599.016 where: short stacking energy: -259.266 Base-Backbone interact. energy: -0.597 local terms energy: -301.186381 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -81.804 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -903.242425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.242425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.242425 (E_RNA) where: Base-Base interactions energy: -624.123 where: short stacking energy: -271.796 Base-Backbone interact. energy: -0.133 local terms energy: -278.986897 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -82.640 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -856.172430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.172430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.172430 (E_RNA) where: Base-Base interactions energy: -584.952 where: short stacking energy: -245.353 Base-Backbone interact. energy: -0.481 local terms energy: -270.739577 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -845.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.573961 (E_RNA) where: Base-Base interactions energy: -578.562 where: short stacking energy: -230.782 Base-Backbone interact. energy: 1.590 local terms energy: -268.601763 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -78.701 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -774.487802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.487802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.487802 (E_RNA) where: Base-Base interactions energy: -518.292 where: short stacking energy: -226.816 Base-Backbone interact. energy: -1.212 local terms energy: -254.983583 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -67.103 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: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -696.738041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.738041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.738041 (E_RNA) where: Base-Base interactions energy: -468.022 where: short stacking energy: -204.195 Base-Backbone interact. energy: 0.196 local terms energy: -228.912029 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -59.692 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -600.366934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.366934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366934 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.723 local terms energy: -216.246509 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -45.652 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -558.097547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.097547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097547 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -171.615 Base-Backbone interact. energy: -1.250 local terms energy: -195.330371 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -47.548 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -276.748963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.748963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.748963 (E_RNA) where: Base-Base interactions energy: -133.043 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.467 local terms energy: -143.238846 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: 8.236 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -213.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.158497 (E_RNA) where: Base-Base interactions energy: -70.017 where: short stacking energy: -60.345 Base-Backbone interact. energy: -0.098 local terms energy: -143.043464 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -3.601 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -904.152499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.152499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.152499 (E_RNA) where: Base-Base interactions energy: -613.463 where: short stacking energy: -261.934 Base-Backbone interact. energy: -0.557 local terms energy: -290.132806 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -82.081 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -892.801741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.801741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.801741 (E_RNA) where: Base-Base interactions energy: -613.148 where: short stacking energy: -258.453 Base-Backbone interact. energy: -0.523 local terms energy: -279.131126 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -83.163 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -868.525718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.525718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.525718 (E_RNA) where: Base-Base interactions energy: -604.726 where: short stacking energy: -262.001 Base-Backbone interact. energy: -0.131 local terms energy: -263.669611 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -81.749 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -784.764162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.764162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.764162 (E_RNA) where: Base-Base interactions energy: -541.646 where: short stacking energy: -236.407 Base-Backbone interact. energy: -0.014 local terms energy: -243.103731 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -820.932748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.932748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.932748 (E_RNA) where: Base-Base interactions energy: -565.262 where: short stacking energy: -235.445 Base-Backbone interact. energy: -0.333 local terms energy: -255.337255 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -71.930 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -702.394283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.394283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.394283 (E_RNA) where: Base-Base interactions energy: -466.413 where: short stacking energy: -206.063 Base-Backbone interact. energy: -0.517 local terms energy: -235.464472 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -62.226 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -649.656459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.656459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.656459 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.580 local terms energy: -211.281391 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -552.524249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524249 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -165.176 Base-Backbone interact. energy: 0.362 local terms energy: -192.524091 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -40.461 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -304.345906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.345906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.345906 (E_RNA) where: Base-Base interactions energy: -153.856 where: short stacking energy: -88.136 Base-Backbone interact. energy: 0.311 local terms energy: -150.800509 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -9.698 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -217.360848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.360848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.360848 (E_RNA) where: Base-Base interactions energy: -90.244 where: short stacking energy: -90.006 Base-Backbone interact. energy: 0.918 local terms energy: -128.035032 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -2.368 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -900.248116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.248116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.248116 (E_RNA) where: Base-Base interactions energy: -613.379 where: short stacking energy: -262.750 Base-Backbone interact. energy: -0.785 local terms energy: -286.083745 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -83.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -906.268829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.268829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.268829 (E_RNA) where: Base-Base interactions energy: -630.456 where: short stacking energy: -259.902 Base-Backbone interact. energy: -0.361 local terms energy: -275.451606 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -83.331 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -868.020509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.020509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.020509 (E_RNA) where: Base-Base interactions energy: -597.340 where: short stacking energy: -264.484 Base-Backbone interact. energy: -0.647 local terms energy: -270.034014 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -83.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -814.545929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.545929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.545929 (E_RNA) where: Base-Base interactions energy: -534.811 where: short stacking energy: -232.910 Base-Backbone interact. energy: -0.276 local terms energy: -279.459279 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -739.855018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.855018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.855018 (E_RNA) where: Base-Base interactions energy: -500.721 where: short stacking energy: -226.608 Base-Backbone interact. energy: -0.623 local terms energy: -238.511298 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -66.861 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -805.447913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.447913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.447913 (E_RNA) where: Base-Base interactions energy: -545.595 where: short stacking energy: -230.119 Base-Backbone interact. energy: -0.453 local terms energy: -259.400449 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -668.340514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.340514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.340514 (E_RNA) where: Base-Base interactions energy: -453.150 where: short stacking energy: -194.654 Base-Backbone interact. energy: -0.576 local terms energy: -214.614668 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -55.533 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: 454 Temperature: 1.250000 Total energy: -581.855167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855167 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.583 local terms energy: -200.997924 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -45.656 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: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -302.671243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.671243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.671243 (E_RNA) where: Base-Base interactions energy: -151.570 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.751 local terms energy: -150.350203 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -0.647 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -282.645456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.645456 (E_RNA) where: Base-Base interactions energy: -138.544 where: short stacking energy: -82.136 Base-Backbone interact. energy: 1.841 local terms energy: -145.942940 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -27.481 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -899.401494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.401494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.401494 (E_RNA) where: Base-Base interactions energy: -609.833 where: short stacking energy: -265.467 Base-Backbone interact. energy: 0.308 local terms energy: -289.876298 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -86.486 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: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -909.812670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.812670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.812670 (E_RNA) where: Base-Base interactions energy: -624.532 where: short stacking energy: -266.409 Base-Backbone interact. energy: -0.738 local terms energy: -284.543383 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -83.652 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -861.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.885478 (E_RNA) where: Base-Base interactions energy: -600.287 where: short stacking energy: -259.211 Base-Backbone interact. energy: -0.578 local terms energy: -261.020159 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -81.618 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -799.405651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.405651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.405651 (E_RNA) where: Base-Base interactions energy: -550.815 where: short stacking energy: -235.340 Base-Backbone interact. energy: -0.423 local terms energy: -248.167766 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -69.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -771.121125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.121125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.121125 (E_RNA) where: Base-Base interactions energy: -527.960 where: short stacking energy: -224.971 Base-Backbone interact. energy: 0.423 local terms energy: -243.584159 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -69.605 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: 455 Temperature: 1.150000 Total energy: -692.838980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.838980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.838980 (E_RNA) where: Base-Base interactions energy: -459.401 where: short stacking energy: -201.348 Base-Backbone interact. energy: 0.115 local terms energy: -233.553289 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -60.647 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -753.016558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.016558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.016558 (E_RNA) where: Base-Base interactions energy: -509.430 where: short stacking energy: -235.030 Base-Backbone interact. energy: -0.081 local terms energy: -243.504853 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -73.608 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -601.812332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.812332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812332 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -156.663 Base-Backbone interact. energy: -1.275 local terms energy: -213.416005 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -41.081 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -297.232598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.232598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.232598 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -82.996 Base-Backbone interact. energy: 4.949 local terms energy: -167.364136 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -13.613 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -306.398283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.398283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.398283 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -98.384 Base-Backbone interact. energy: 2.049 local terms energy: -157.841841 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -11.557 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -904.615289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.615289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.615289 (E_RNA) where: Base-Base interactions energy: -616.250 where: short stacking energy: -265.443 Base-Backbone interact. energy: -0.014 local terms energy: -288.351002 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -896.262939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.262939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.262939 (E_RNA) where: Base-Base interactions energy: -625.496 where: short stacking energy: -253.403 Base-Backbone interact. energy: -0.682 local terms energy: -270.085461 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -77.982 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -872.422300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.422300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.422300 (E_RNA) where: Base-Base interactions energy: -598.251 where: short stacking energy: -255.501 Base-Backbone interact. energy: -0.299 local terms energy: -273.872785 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -83.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -787.326840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.326840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.326840 (E_RNA) where: Base-Base interactions energy: -533.831 where: short stacking energy: -225.413 Base-Backbone interact. energy: 0.659 local terms energy: -254.154531 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -67.158 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -762.913222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.913222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.913222 (E_RNA) where: Base-Base interactions energy: -524.742 where: short stacking energy: -236.060 Base-Backbone interact. energy: -0.929 local terms energy: -237.241570 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -713.728008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.728008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.728008 (E_RNA) where: Base-Base interactions energy: -483.189 where: short stacking energy: -207.169 Base-Backbone interact. energy: -0.519 local terms energy: -230.020516 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -735.665146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.665146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.665146 (E_RNA) where: Base-Base interactions energy: -496.141 where: short stacking energy: -213.939 Base-Backbone interact. energy: -0.210 local terms energy: -239.314530 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -67.435 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -583.774614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774614 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -161.821 Base-Backbone interact. energy: -2.369 local terms energy: -200.760371 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -37.262 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -301.373391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.373391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.373391 (E_RNA) where: Base-Base interactions energy: -147.359 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.027 local terms energy: -153.987492 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -304.091264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.091264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.091264 (E_RNA) where: Base-Base interactions energy: -148.181 where: short stacking energy: -74.696 Base-Backbone interact. energy: 1.343 local terms energy: -157.253078 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -8.058 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -909.261606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.261606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.261606 (E_RNA) where: Base-Base interactions energy: -625.448 where: short stacking energy: -266.242 Base-Backbone interact. energy: -0.634 local terms energy: -283.179502 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -82.187 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: 457 Temperature: 0.950000 Total energy: -896.914215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.914215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.914215 (E_RNA) where: Base-Base interactions energy: -628.456 where: short stacking energy: -269.760 Base-Backbone interact. energy: -0.854 local terms energy: -267.604382 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -853.447058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.447058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.447058 (E_RNA) where: Base-Base interactions energy: -595.193 where: short stacking energy: -258.460 Base-Backbone interact. energy: -0.463 local terms energy: -257.790793 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -79.478 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -809.594085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.594085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.594085 (E_RNA) where: Base-Base interactions energy: -548.693 where: short stacking energy: -250.932 Base-Backbone interact. energy: -0.432 local terms energy: -260.469147 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -74.852 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -761.490125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.490125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.490125 (E_RNA) where: Base-Base interactions energy: -527.641 where: short stacking energy: -220.812 Base-Backbone interact. energy: -0.561 local terms energy: -233.288046 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -62.669 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -725.210140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.210140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.210140 (E_RNA) where: Base-Base interactions energy: -503.110 where: short stacking energy: -217.162 Base-Backbone interact. energy: 1.799 local terms energy: -223.899221 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -62.746 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -688.664816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.664816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.664816 (E_RNA) where: Base-Base interactions energy: -453.901 where: short stacking energy: -201.883 Base-Backbone interact. energy: -0.326 local terms energy: -234.437909 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -61.383 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -603.576637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.576637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576637 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -192.521 Base-Backbone interact. energy: 0.235 local terms energy: -207.734026 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -328.588604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.588604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588604 (E_RNA) where: Base-Base interactions energy: -174.168 where: short stacking energy: -85.904 Base-Backbone interact. energy: 3.865 local terms energy: -158.285228 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -8.236 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -307.727702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.727702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.727702 (E_RNA) where: Base-Base interactions energy: -173.688 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.506 local terms energy: -133.533677 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -906.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.956052 (E_RNA) where: Base-Base interactions energy: -624.261 where: short stacking energy: -270.714 Base-Backbone interact. energy: -0.006 local terms energy: -282.689098 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -89.161 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: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -899.455910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.455910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.455910 (E_RNA) where: Base-Base interactions energy: -626.594 where: short stacking energy: -260.865 Base-Backbone interact. energy: -0.343 local terms energy: -272.518778 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -822.690398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.690398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.690398 (E_RNA) where: Base-Base interactions energy: -565.003 where: short stacking energy: -254.852 Base-Backbone interact. energy: -0.371 local terms energy: -257.316457 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -84.114 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -839.092924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.092924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.092924 (E_RNA) where: Base-Base interactions energy: -579.002 where: short stacking energy: -241.965 Base-Backbone interact. energy: -0.100 local terms energy: -259.991339 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -77.919 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -767.541955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.541955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.541955 (E_RNA) where: Base-Base interactions energy: -532.420 where: short stacking energy: -217.587 Base-Backbone interact. energy: -0.569 local terms energy: -234.552435 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -66.653 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -708.067607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.067607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.067607 (E_RNA) where: Base-Base interactions energy: -481.182 where: short stacking energy: -204.038 Base-Backbone interact. energy: -1.104 local terms energy: -225.781903 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -656.916196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.916196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.916196 (E_RNA) where: Base-Base interactions energy: -456.026 where: short stacking energy: -194.386 Base-Backbone interact. energy: -1.397 local terms energy: -199.492554 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -47.679 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -630.157986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.157986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.157986 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -188.810 Base-Backbone interact. energy: 0.476 local terms energy: -192.457918 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -275.855352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.855352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.855352 (E_RNA) where: Base-Base interactions energy: -127.440 where: short stacking energy: -85.711 Base-Backbone interact. energy: 0.465 local terms energy: -148.880301 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -2.243 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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -287.538595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.538595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.538595 (E_RNA) where: Base-Base interactions energy: -139.236 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.700 local terms energy: -147.601945 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -3.641 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -905.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.648795 (E_RNA) where: Base-Base interactions energy: -621.595 where: short stacking energy: -276.788 Base-Backbone interact. energy: 1.915 local terms energy: -285.968665 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -904.406206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.406206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.406206 (E_RNA) where: Base-Base interactions energy: -622.602 where: short stacking energy: -265.076 Base-Backbone interact. energy: -0.137 local terms energy: -281.667389 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -811.372294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.372294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.372294 (E_RNA) where: Base-Base interactions energy: -540.584 where: short stacking energy: -234.131 Base-Backbone interact. energy: -1.259 local terms energy: -269.529187 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -847.204972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.204972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.204972 (E_RNA) where: Base-Base interactions energy: -580.251 where: short stacking energy: -252.454 Base-Backbone interact. energy: -0.626 local terms energy: -266.328021 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -80.701 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -757.121223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.121223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.121223 (E_RNA) where: Base-Base interactions energy: -517.277 where: short stacking energy: -200.327 Base-Backbone interact. energy: -0.722 local terms energy: -239.122424 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -708.786381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.786381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.786381 (E_RNA) where: Base-Base interactions energy: -480.852 where: short stacking energy: -216.580 Base-Backbone interact. energy: -0.418 local terms energy: -227.516922 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -639.487321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.487321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.487321 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -171.262 Base-Backbone interact. energy: -1.856 local terms energy: -211.174463 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -643.117626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.117626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.117626 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -182.115 Base-Backbone interact. energy: 1.300 local terms energy: -226.499449 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -258.241908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.241908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.241908 (E_RNA) where: Base-Base interactions energy: -112.849 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.824 local terms energy: -144.569080 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -11.066 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -278.964132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.964132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.964132 (E_RNA) where: Base-Base interactions energy: -141.174 where: short stacking energy: -78.330 Base-Backbone interact. energy: 4.272 local terms energy: -142.061465 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -4.161 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -916.332198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.332198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.332198 (E_RNA) where: Base-Base interactions energy: -649.798 where: short stacking energy: -262.359 Base-Backbone interact. energy: 0.542 local terms energy: -267.076371 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -83.172 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: 460 Temperature: 0.950000 Total energy: -874.541678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.541678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.541678 (E_RNA) where: Base-Base interactions energy: -599.724 where: short stacking energy: -266.539 Base-Backbone interact. energy: -0.370 local terms energy: -274.447376 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -84.936 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -843.420142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.420142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.420142 (E_RNA) where: Base-Base interactions energy: -579.177 where: short stacking energy: -247.076 Base-Backbone interact. energy: -0.050 local terms energy: -264.193754 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -80.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -791.662812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.662812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.662812 (E_RNA) where: Base-Base interactions energy: -540.531 where: short stacking energy: -235.002 Base-Backbone interact. energy: -0.933 local terms energy: -250.199551 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -68.704 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -774.860250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.860250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.860250 (E_RNA) where: Base-Base interactions energy: -523.090 where: short stacking energy: -224.564 Base-Backbone interact. energy: -1.011 local terms energy: -250.759254 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -72.014 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: 460 Temperature: 1.150000 Total energy: -739.567047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.567047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.567047 (E_RNA) where: Base-Base interactions energy: -492.177 where: short stacking energy: -218.221 Base-Backbone interact. energy: 0.547 local terms energy: -247.936982 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -63.551 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -670.116075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.116075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.116075 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -180.776 Base-Backbone interact. energy: 2.800 local terms energy: -230.547388 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -59.763 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -597.828378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.828378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828378 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -174.567 Base-Backbone interact. energy: 0.258 local terms energy: -216.343292 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -45.746 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: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -299.852412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.852412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.852412 (E_RNA) where: Base-Base interactions energy: -149.449 where: short stacking energy: -77.748 Base-Backbone interact. energy: -1.335 local terms energy: -149.068523 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -289.351446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.351446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.351446 (E_RNA) where: Base-Base interactions energy: -146.641 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.518 local terms energy: -142.192666 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -26.414 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -913.418032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.418032 (E_RNA) where: Base-Base interactions energy: -640.216 where: short stacking energy: -256.276 Base-Backbone interact. energy: -1.752 local terms energy: -271.450030 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -75.115 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: 461 Temperature: 0.950000 Total energy: -897.482887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.482887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.482887 (E_RNA) where: Base-Base interactions energy: -617.985 where: short stacking energy: -275.818 Base-Backbone interact. energy: -0.061 local terms energy: -279.436237 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -89.061 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -832.644124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.644124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.644124 (E_RNA) where: Base-Base interactions energy: -570.752 where: short stacking energy: -251.023 Base-Backbone interact. energy: -0.714 local terms energy: -261.178468 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -82.860 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -788.115402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.115402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.115402 (E_RNA) where: Base-Base interactions energy: -540.134 where: short stacking energy: -242.232 Base-Backbone interact. energy: 0.051 local terms energy: -248.032078 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -69.944 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -765.580476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.580476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.580476 (E_RNA) where: Base-Base interactions energy: -516.810 where: short stacking energy: -222.029 Base-Backbone interact. energy: 0.062 local terms energy: -248.831707 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -74.270 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -745.613329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.613329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.613329 (E_RNA) where: Base-Base interactions energy: -499.022 where: short stacking energy: -219.114 Base-Backbone interact. energy: -0.271 local terms energy: -246.320735 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -670.684228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.684228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.684228 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -183.048 Base-Backbone interact. energy: -0.379 local terms energy: -194.707774 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -44.267 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -589.025827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025827 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -164.375 Base-Backbone interact. energy: -1.393 local terms energy: -197.513901 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -297.936260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.936260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.936260 (E_RNA) where: Base-Base interactions energy: -142.315 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.479 local terms energy: -155.142000 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: 0.385 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -285.464118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464118 (E_RNA) where: Base-Base interactions energy: -131.911 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.299 local terms energy: -153.254121 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -5.693 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: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -919.973709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.973709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.973709 (E_RNA) where: Base-Base interactions energy: -637.327 where: short stacking energy: -265.619 Base-Backbone interact. energy: -0.412 local terms energy: -282.234918 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -80.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -889.959686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.959686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.959686 (E_RNA) where: Base-Base interactions energy: -614.733 where: short stacking energy: -264.366 Base-Backbone interact. energy: -0.197 local terms energy: -275.029754 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -84.643 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -855.110890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.110890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.110890 (E_RNA) where: Base-Base interactions energy: -599.495 where: short stacking energy: -251.922 Base-Backbone interact. energy: -0.962 local terms energy: -254.654030 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -800.317865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.317865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.317865 (E_RNA) where: Base-Base interactions energy: -550.310 where: short stacking energy: -237.298 Base-Backbone interact. energy: -0.119 local terms energy: -249.889555 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -75.976 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -766.339732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.339732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.339732 (E_RNA) where: Base-Base interactions energy: -519.512 where: short stacking energy: -230.180 Base-Backbone interact. energy: -0.241 local terms energy: -246.586865 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -75.442 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -769.050642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.050642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.050642 (E_RNA) where: Base-Base interactions energy: -526.766 where: short stacking energy: -228.609 Base-Backbone interact. energy: 0.869 local terms energy: -243.153711 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -699.024213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.024213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.024213 (E_RNA) where: Base-Base interactions energy: -456.530 where: short stacking energy: -187.940 Base-Backbone interact. energy: -0.561 local terms energy: -241.932919 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -63.138 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -633.345448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.345448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.345448 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -188.607 Base-Backbone interact. energy: -1.009 local terms energy: -194.181836 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -271.698674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.698674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.698674 (E_RNA) where: Base-Base interactions energy: -141.146 where: short stacking energy: -91.665 Base-Backbone interact. energy: 0.323 local terms energy: -130.876173 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -5.558 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: 462 Temperature: 1.350000 Total energy: -298.200215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.200215 (E_RNA) where: Base-Base interactions energy: -146.177 where: short stacking energy: -77.095 Base-Backbone interact. energy: 1.565 local terms energy: -153.587682 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -15.469 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -912.721900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.721900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.721900 (E_RNA) where: Base-Base interactions energy: -642.547 where: short stacking energy: -270.875 Base-Backbone interact. energy: -0.434 local terms energy: -269.741278 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -76.859 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -892.328715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.328715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.328715 (E_RNA) where: Base-Base interactions energy: -605.072 where: short stacking energy: -263.915 Base-Backbone interact. energy: -0.175 local terms energy: -287.081753 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -87.948 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -835.946394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.946394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.946394 (E_RNA) where: Base-Base interactions energy: -571.793 where: short stacking energy: -239.419 Base-Backbone interact. energy: -1.358 local terms energy: -262.794928 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -76.272 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -789.476395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.476395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.476395 (E_RNA) where: Base-Base interactions energy: -521.252 where: short stacking energy: -228.875 Base-Backbone interact. energy: -0.494 local terms energy: -267.730077 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -771.757726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.757726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.757726 (E_RNA) where: Base-Base interactions energy: -508.404 where: short stacking energy: -221.479 Base-Backbone interact. energy: -0.609 local terms energy: -262.744651 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -721.072448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.072448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.072448 (E_RNA) where: Base-Base interactions energy: -502.391 where: short stacking energy: -208.116 Base-Backbone interact. energy: -0.190 local terms energy: -218.491572 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -731.636420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.636420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.636420 (E_RNA) where: Base-Base interactions energy: -494.462 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.691 local terms energy: -236.483458 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -64.427 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: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -598.612525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612525 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -166.514 Base-Backbone interact. energy: 0.782 local terms energy: -210.950088 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -54.863 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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -237.054131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.054131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.054131 (E_RNA) where: Base-Base interactions energy: -98.488 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.879 local terms energy: -137.687349 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -16.228 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -313.508570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.508570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.508570 (E_RNA) where: Base-Base interactions energy: -184.425 where: short stacking energy: -76.998 Base-Backbone interact. energy: 0.935 local terms energy: -130.018222 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -20.223 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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -924.399161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.399161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.399161 (E_RNA) where: Base-Base interactions energy: -637.492 where: short stacking energy: -282.399 Base-Backbone interact. energy: -0.041 local terms energy: -286.865790 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -62.654 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -81.335 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: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -910.268870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.268870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.268870 (E_RNA) where: Base-Base interactions energy: -643.542 where: short stacking energy: -269.057 Base-Backbone interact. energy: -0.015 local terms energy: -266.711138 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -85.874 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: 464 Temperature: 1.000000 Total energy: -838.347025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.347025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.347025 (E_RNA) where: Base-Base interactions energy: -587.595 where: short stacking energy: -247.974 Base-Backbone interact. energy: -0.401 local terms energy: -250.351017 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -777.708029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.708029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.708029 (E_RNA) where: Base-Base interactions energy: -530.593 where: short stacking energy: -231.923 Base-Backbone interact. energy: -0.229 local terms energy: -246.885539 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -72.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -796.767430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.767430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.767430 (E_RNA) where: Base-Base interactions energy: -542.623 where: short stacking energy: -239.900 Base-Backbone interact. energy: -0.121 local terms energy: -254.024149 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -83.381 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: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -721.970426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.970426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.970426 (E_RNA) where: Base-Base interactions energy: -503.435 where: short stacking energy: -219.741 Base-Backbone interact. energy: 2.093 local terms energy: -220.628093 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -739.394535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.394535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.394535 (E_RNA) where: Base-Base interactions energy: -498.430 where: short stacking energy: -222.648 Base-Backbone interact. energy: 0.749 local terms energy: -241.713428 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -70.317 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -629.909073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.909073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.909073 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -172.323 Base-Backbone interact. energy: 0.736 local terms energy: -201.977813 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -53.248 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -355.223067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.223067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223067 (E_RNA) where: Base-Base interactions energy: -188.429 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.999 local terms energy: -165.795502 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -15.762 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: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -210.508629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.508629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.508629 (E_RNA) where: Base-Base interactions energy: -82.031 where: short stacking energy: -55.161 Base-Backbone interact. energy: 3.610 local terms energy: -132.087701 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: 10.706 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -918.007692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.007692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.007692 (E_RNA) where: Base-Base interactions energy: -623.863 where: short stacking energy: -276.248 Base-Backbone interact. energy: -0.921 local terms energy: -293.224144 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -89.353 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: 465 Temperature: 0.950000 Total energy: -908.818606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.818606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.818606 (E_RNA) where: Base-Base interactions energy: -626.638 where: short stacking energy: -262.052 Base-Backbone interact. energy: -0.400 local terms energy: -281.780525 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -80.358 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: 465 Temperature: 1.000000 Total energy: -851.819936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.819936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.819936 (E_RNA) where: Base-Base interactions energy: -584.650 where: short stacking energy: -246.723 Base-Backbone interact. energy: -0.905 local terms energy: -266.265323 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -77.787 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: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -818.471014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.471014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.471014 (E_RNA) where: Base-Base interactions energy: -555.475 where: short stacking energy: -249.456 Base-Backbone interact. energy: -0.053 local terms energy: -262.943296 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -82.883 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: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -752.655000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.655000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.655000 (E_RNA) where: Base-Base interactions energy: -505.000 where: short stacking energy: -222.869 Base-Backbone interact. energy: -0.237 local terms energy: -247.417635 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -751.203030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.203030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.203030 (E_RNA) where: Base-Base interactions energy: -498.555 where: short stacking energy: -218.445 Base-Backbone interact. energy: -1.947 local terms energy: -250.701024 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -756.168985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.168985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.168985 (E_RNA) where: Base-Base interactions energy: -504.700 where: short stacking energy: -222.813 Base-Backbone interact. energy: -0.954 local terms energy: -250.514295 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -70.129 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -645.044374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.044374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.044374 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -194.268 Base-Backbone interact. energy: -0.693 local terms energy: -208.243764 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -366.865754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.865754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.865754 (E_RNA) where: Base-Base interactions energy: -191.929 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.244 local terms energy: -174.693267 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -17.254 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: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -221.854621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.854621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.854621 (E_RNA) where: Base-Base interactions energy: -92.342 where: short stacking energy: -67.716 Base-Backbone interact. energy: 3.216 local terms energy: -132.728976 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -17.785 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: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -902.210736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.210736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.210736 (E_RNA) where: Base-Base interactions energy: -627.725 where: short stacking energy: -279.992 Base-Backbone interact. energy: -0.475 local terms energy: -274.010855 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -89.093 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -902.403513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.403513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.403513 (E_RNA) where: Base-Base interactions energy: -617.825 where: short stacking energy: -259.625 Base-Backbone interact. energy: -0.187 local terms energy: -284.391353 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -83.692 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -856.954483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.954483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.954483 (E_RNA) where: Base-Base interactions energy: -588.084 where: short stacking energy: -239.087 Base-Backbone interact. energy: -0.123 local terms energy: -268.747042 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -793.494739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.494739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.494739 (E_RNA) where: Base-Base interactions energy: -523.382 where: short stacking energy: -224.015 Base-Backbone interact. energy: -2.608 local terms energy: -267.504950 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -77.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -786.397660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.397660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.397660 (E_RNA) where: Base-Base interactions energy: -525.541 where: short stacking energy: -235.422 Base-Backbone interact. energy: -0.749 local terms energy: -260.107942 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -77.569 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -743.458436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.458436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.458436 (E_RNA) where: Base-Base interactions energy: -506.785 where: short stacking energy: -212.926 Base-Backbone interact. energy: 1.156 local terms energy: -237.829618 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -67.189 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -721.691348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.691348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.691348 (E_RNA) where: Base-Base interactions energy: -502.541 where: short stacking energy: -211.996 Base-Backbone interact. energy: -1.054 local terms energy: -218.096828 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -57.783 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -641.643910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.643910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.643910 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -183.158 Base-Backbone interact. energy: -0.872 local terms energy: -216.461672 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -353.131032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.131032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.131032 (E_RNA) where: Base-Base interactions energy: -188.343 where: short stacking energy: -90.016 Base-Backbone interact. energy: -1.742 local terms energy: -163.046452 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -22.561 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -227.926839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.926839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.926839 (E_RNA) where: Base-Base interactions energy: -76.465 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.118 local terms energy: -151.344214 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -898.477247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.477247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.477247 (E_RNA) where: Base-Base interactions energy: -618.369 where: short stacking energy: -273.632 Base-Backbone interact. energy: -0.441 local terms energy: -279.667169 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -84.444 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -880.224024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.224024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.224024 (E_RNA) where: Base-Base interactions energy: -602.696 where: short stacking energy: -256.679 Base-Backbone interact. energy: -1.023 local terms energy: -276.505485 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -82.047 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -900.651135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.651135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.651135 (E_RNA) where: Base-Base interactions energy: -622.971 where: short stacking energy: -265.127 Base-Backbone interact. energy: 1.004 local terms energy: -278.684651 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -82.050 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -799.637395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.637395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.637395 (E_RNA) where: Base-Base interactions energy: -545.004 where: short stacking energy: -229.673 Base-Backbone interact. energy: -0.078 local terms energy: -254.555053 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -73.032 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -780.780560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.780560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.780560 (E_RNA) where: Base-Base interactions energy: -524.665 where: short stacking energy: -229.124 Base-Backbone interact. energy: -0.155 local terms energy: -255.960697 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -69.711 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: 467 Temperature: 1.150000 Total energy: -746.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.444381 (E_RNA) where: Base-Base interactions energy: -520.602 where: short stacking energy: -219.895 Base-Backbone interact. energy: -0.524 local terms energy: -225.318251 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -69.285 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -719.900891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.900891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.900891 (E_RNA) where: Base-Base interactions energy: -498.790 where: short stacking energy: -203.870 Base-Backbone interact. energy: -1.379 local terms energy: -219.731121 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -59.190 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -646.575534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.575534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.575534 (E_RNA) where: Base-Base interactions energy: -458.144 where: short stacking energy: -198.540 Base-Backbone interact. energy: -0.356 local terms energy: -188.075884 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -323.772158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.772158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.772158 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -99.576 Base-Backbone interact. energy: -0.868 local terms energy: -159.062424 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -15.635 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: 467 Temperature: 1.350000 Total energy: -202.692098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.692098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.692098 (E_RNA) where: Base-Base interactions energy: -78.848 where: short stacking energy: -60.434 Base-Backbone interact. energy: -1.237 local terms energy: -122.607296 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -898.560917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.560917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.560917 (E_RNA) where: Base-Base interactions energy: -616.396 where: short stacking energy: -266.477 Base-Backbone interact. energy: -0.687 local terms energy: -281.478577 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -76.623 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: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -890.157526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.157526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.157526 (E_RNA) where: Base-Base interactions energy: -607.972 where: short stacking energy: -268.031 Base-Backbone interact. energy: -0.559 local terms energy: -281.626989 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -83.669 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: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -894.200905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.200905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.200905 (E_RNA) where: Base-Base interactions energy: -619.743 where: short stacking energy: -264.702 Base-Backbone interact. energy: -1.187 local terms energy: -273.271088 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -83.746 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -795.273876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.273876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.273876 (E_RNA) where: Base-Base interactions energy: -539.363 where: short stacking energy: -225.646 Base-Backbone interact. energy: -0.266 local terms energy: -255.644653 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -76.130 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -785.484660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.484660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.484660 (E_RNA) where: Base-Base interactions energy: -517.534 where: short stacking energy: -246.970 Base-Backbone interact. energy: -0.995 local terms energy: -266.956250 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -78.298 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -750.161121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.161121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.161121 (E_RNA) where: Base-Base interactions energy: -515.534 where: short stacking energy: -224.327 Base-Backbone interact. energy: -0.653 local terms energy: -233.974380 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -66.660 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -660.538567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.538567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.538567 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -187.132 Base-Backbone interact. energy: 0.275 local terms energy: -229.259114 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -62.210 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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -715.078114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.078114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.078114 (E_RNA) where: Base-Base interactions energy: -486.265 where: short stacking energy: -199.800 Base-Backbone interact. energy: -0.385 local terms energy: -228.428098 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -62.579 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -304.175712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.175712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.175712 (E_RNA) where: Base-Base interactions energy: -145.969 where: short stacking energy: -80.006 Base-Backbone interact. energy: 2.540 local terms energy: -160.747250 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -212.734815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.734815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.734815 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -61.624 Base-Backbone interact. energy: 0.232 local terms energy: -145.877251 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: 3.038 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -904.089721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.089721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.089721 (E_RNA) where: Base-Base interactions energy: -618.860 where: short stacking energy: -265.959 Base-Backbone interact. energy: -0.139 local terms energy: -285.091085 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -904.404573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.404573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.404573 (E_RNA) where: Base-Base interactions energy: -627.239 where: short stacking energy: -264.291 Base-Backbone interact. energy: -0.584 local terms energy: -276.581527 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -83.365 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -862.559929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.559929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.559929 (E_RNA) where: Base-Base interactions energy: -611.835 where: short stacking energy: -250.061 Base-Backbone interact. energy: -0.675 local terms energy: -250.049955 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -81.557 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -802.564389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.564389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.564389 (E_RNA) where: Base-Base interactions energy: -540.990 where: short stacking energy: -228.850 Base-Backbone interact. energy: -0.994 local terms energy: -260.580313 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -71.827 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -769.485760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.485760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.485760 (E_RNA) where: Base-Base interactions energy: -513.547 where: short stacking energy: -229.497 Base-Backbone interact. energy: -0.459 local terms energy: -255.479317 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -71.702 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -759.900355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.900355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.900355 (E_RNA) where: Base-Base interactions energy: -502.623 where: short stacking energy: -222.552 Base-Backbone interact. energy: 1.571 local terms energy: -258.847795 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -72.545 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -654.991470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.991470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.991470 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -180.177 Base-Backbone interact. energy: -0.157 local terms energy: -228.996514 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -52.588 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -704.710243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.710243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.710243 (E_RNA) where: Base-Base interactions energy: -477.431 where: short stacking energy: -212.552 Base-Backbone interact. energy: -0.872 local terms energy: -226.407521 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -300.880489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.880489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880489 (E_RNA) where: Base-Base interactions energy: -165.065 where: short stacking energy: -84.393 Base-Backbone interact. energy: 0.323 local terms energy: -136.137989 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: 4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -241.180168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.180168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.180168 (E_RNA) where: Base-Base interactions energy: -106.977 where: short stacking energy: -55.125 Base-Backbone interact. energy: -0.116 local terms energy: -134.087204 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: 6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -903.153243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.153243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.153243 (E_RNA) where: Base-Base interactions energy: -629.501 where: short stacking energy: -261.216 Base-Backbone interact. energy: -0.184 local terms energy: -273.468055 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -79.167 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -878.623360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.623360 (E_RNA) where: Base-Base interactions energy: -599.633 where: short stacking energy: -250.577 Base-Backbone interact. energy: -1.319 local terms energy: -277.671093 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -80.411 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: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -871.910331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.910331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.910331 (E_RNA) where: Base-Base interactions energy: -608.706 where: short stacking energy: -246.614 Base-Backbone interact. energy: -0.738 local terms energy: -262.465841 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -75.031 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -785.730640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.730640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.730640 (E_RNA) where: Base-Base interactions energy: -533.673 where: short stacking energy: -225.575 Base-Backbone interact. energy: -0.533 local terms energy: -251.525046 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -70.381 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -767.325329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.325329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.325329 (E_RNA) where: Base-Base interactions energy: -517.235 where: short stacking energy: -233.531 Base-Backbone interact. energy: 1.083 local terms energy: -251.172965 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -72.713 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -775.630603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.630603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.630603 (E_RNA) where: Base-Base interactions energy: -518.534 where: short stacking energy: -222.153 Base-Backbone interact. energy: -0.243 local terms energy: -256.853982 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -77.035 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: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -696.655874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.655874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.655874 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -196.981 Base-Backbone interact. energy: -0.071 local terms energy: -251.549230 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -580.284972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.284972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284972 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.429 local terms energy: -209.083959 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -39.732 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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -323.825122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.825122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.825122 (E_RNA) where: Base-Base interactions energy: -164.683 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.317 local terms energy: -158.825070 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -10.574 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -220.411712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.411712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.411712 (E_RNA) where: Base-Base interactions energy: -79.922 where: short stacking energy: -68.638 Base-Backbone interact. energy: 8.775 local terms energy: -149.264666 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.235 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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -915.151624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.151624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.151624 (E_RNA) where: Base-Base interactions energy: -637.190 where: short stacking energy: -265.764 Base-Backbone interact. energy: -1.032 local terms energy: -276.930175 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -83.347 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: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -894.603319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.603319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.603319 (E_RNA) where: Base-Base interactions energy: -614.817 where: short stacking energy: -268.138 Base-Backbone interact. energy: -0.887 local terms energy: -278.899444 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -863.368797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.368797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.368797 (E_RNA) where: Base-Base interactions energy: -595.696 where: short stacking energy: -251.658 Base-Backbone interact. energy: -0.422 local terms energy: -267.251669 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -83.446 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: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -832.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.444677 (E_RNA) where: Base-Base interactions energy: -561.993 where: short stacking energy: -234.726 Base-Backbone interact. energy: -0.405 local terms energy: -270.046998 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -75.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -779.443303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.443303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.443303 (E_RNA) where: Base-Base interactions energy: -524.080 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.274 local terms energy: -255.089197 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -765.907624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.907624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.907624 (E_RNA) where: Base-Base interactions energy: -523.107 where: short stacking energy: -238.624 Base-Backbone interact. energy: -1.021 local terms energy: -241.780327 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -79.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -663.490166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.490166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.490166 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -194.355 Base-Backbone interact. energy: -1.031 local terms energy: -219.133149 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -51.391 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -600.860329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860329 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -180.485 Base-Backbone interact. energy: 0.415 local terms energy: -203.058183 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -317.658271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.658271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.658271 (E_RNA) where: Base-Base interactions energy: -163.675 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.879 local terms energy: -153.104295 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -3.623 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -229.381482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.381482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.381482 (E_RNA) where: Base-Base interactions energy: -79.682 where: short stacking energy: -67.072 Base-Backbone interact. energy: -0.733 local terms energy: -148.967344 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: 3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -916.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.623149 (E_RNA) where: Base-Base interactions energy: -639.236 where: short stacking energy: -268.617 Base-Backbone interact. energy: -0.215 local terms energy: -277.171444 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -78.499 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -886.631368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.631368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.631368 (E_RNA) where: Base-Base interactions energy: -620.167 where: short stacking energy: -265.604 Base-Backbone interact. energy: -0.345 local terms energy: -266.119605 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -86.066 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: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -847.606191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.606191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.606191 (E_RNA) where: Base-Base interactions energy: -597.064 where: short stacking energy: -260.766 Base-Backbone interact. energy: -0.265 local terms energy: -250.278015 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -87.224 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -832.883116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.883116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.883116 (E_RNA) where: Base-Base interactions energy: -564.205 where: short stacking energy: -234.387 Base-Backbone interact. energy: -0.185 local terms energy: -268.493537 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -82.900 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -792.143723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.143723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.143723 (E_RNA) where: Base-Base interactions energy: -524.703 where: short stacking energy: -233.011 Base-Backbone interact. energy: 0.222 local terms energy: -267.662074 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -83.609 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -745.913409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.913409 (E_RNA) where: Base-Base interactions energy: -514.745 where: short stacking energy: -216.317 Base-Backbone interact. energy: 0.103 local terms energy: -231.270534 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -657.911396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.911396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.911396 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -181.474 Base-Backbone interact. energy: 1.044 local terms energy: -235.920617 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -64.166 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -582.317738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317738 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.002 local terms energy: -201.128877 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -43.029 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -344.193845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.193845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.193845 (E_RNA) where: Base-Base interactions energy: -189.939 where: short stacking energy: -85.575 Base-Backbone interact. energy: 3.506 local terms energy: -157.761547 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -5.143 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: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -203.628530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.628530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.628530 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -57.267 Base-Backbone interact. energy: -0.234 local terms energy: -141.120685 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: 4.804 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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -897.229006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.229006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.229006 (E_RNA) where: Base-Base interactions energy: -634.164 where: short stacking energy: -266.359 Base-Backbone interact. energy: -0.897 local terms energy: -262.168294 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -82.151 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: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -904.208427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.208427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.208427 (E_RNA) where: Base-Base interactions energy: -616.901 where: short stacking energy: -252.320 Base-Backbone interact. energy: -0.644 local terms energy: -286.662731 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -83.199 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: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -866.815262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.815262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.815262 (E_RNA) where: Base-Base interactions energy: -587.101 where: short stacking energy: -261.690 Base-Backbone interact. energy: -0.050 local terms energy: -279.663524 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -83.126 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: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -835.862355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.862355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.862355 (E_RNA) where: Base-Base interactions energy: -573.914 where: short stacking energy: -232.347 Base-Backbone interact. energy: -0.731 local terms energy: -261.217367 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -81.963 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -769.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.249609 (E_RNA) where: Base-Base interactions energy: -522.852 where: short stacking energy: -230.741 Base-Backbone interact. energy: -0.733 local terms energy: -245.665036 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -73.276 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: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -735.238398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.238398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.238398 (E_RNA) where: Base-Base interactions energy: -497.495 where: short stacking energy: -220.370 Base-Backbone interact. energy: -1.094 local terms energy: -236.648810 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -71.571 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -636.462166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.462166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.462166 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -179.797 Base-Backbone interact. energy: 0.269 local terms energy: -224.168486 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -45.908 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -602.483912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483912 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -155.603 Base-Backbone interact. energy: -1.538 local terms energy: -209.597614 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -361.309656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.309656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.309656 (E_RNA) where: Base-Base interactions energy: -193.408 where: short stacking energy: -98.631 Base-Backbone interact. energy: 1.223 local terms energy: -169.124559 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -213.478842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.478842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.478842 (E_RNA) where: Base-Base interactions energy: -113.652 where: short stacking energy: -58.571 Base-Backbone interact. energy: 1.598 local terms energy: -101.424071 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: 15.095 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -919.868030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.868030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.868030 (E_RNA) where: Base-Base interactions energy: -641.687 where: short stacking energy: -268.484 Base-Backbone interact. energy: -0.129 local terms energy: -278.052775 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -82.498 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -897.138653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.138653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.138653 (E_RNA) where: Base-Base interactions energy: -622.026 where: short stacking energy: -273.317 Base-Backbone interact. energy: -0.916 local terms energy: -274.196927 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -85.268 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -854.487511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.487511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.487511 (E_RNA) where: Base-Base interactions energy: -590.320 where: short stacking energy: -234.959 Base-Backbone interact. energy: -0.778 local terms energy: -263.389671 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -80.397 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -842.836535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.836535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.836535 (E_RNA) where: Base-Base interactions energy: -577.480 where: short stacking energy: -253.807 Base-Backbone interact. energy: 0.253 local terms energy: -265.609825 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -84.529 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -775.526064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.526064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.526064 (E_RNA) where: Base-Base interactions energy: -529.491 where: short stacking energy: -230.943 Base-Backbone interact. energy: -0.340 local terms energy: -245.694385 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -68.286 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -767.994314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.994314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.994314 (E_RNA) where: Base-Base interactions energy: -529.776 where: short stacking energy: -233.470 Base-Backbone interact. energy: -0.146 local terms energy: -238.072469 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -73.523 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -645.072204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.072204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.072204 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -193.945 Base-Backbone interact. energy: -0.454 local terms energy: -225.404937 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -55.559 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: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -585.668227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668227 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.796 local terms energy: -202.126424 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -39.116 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: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -378.305983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305983 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -100.574 Base-Backbone interact. energy: -0.038 local terms energy: -173.127021 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -28.933 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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -223.947578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.947578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.947578 (E_RNA) where: Base-Base interactions energy: -96.454 where: short stacking energy: -57.564 Base-Backbone interact. energy: -2.694 local terms energy: -124.799367 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: 5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -921.195056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.195056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.195056 (E_RNA) where: Base-Base interactions energy: -633.065 where: short stacking energy: -262.281 Base-Backbone interact. energy: -1.401 local terms energy: -286.729688 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -80.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -890.658340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.658340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.658340 (E_RNA) where: Base-Base interactions energy: -622.368 where: short stacking energy: -265.227 Base-Backbone interact. energy: -0.953 local terms energy: -267.336797 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -83.631 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: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -848.351181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.351181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.351181 (E_RNA) where: Base-Base interactions energy: -591.189 where: short stacking energy: -238.427 Base-Backbone interact. energy: -1.250 local terms energy: -255.912691 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -78.347 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -798.656627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.656627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.656627 (E_RNA) where: Base-Base interactions energy: -529.492 where: short stacking energy: -234.714 Base-Backbone interact. energy: -2.071 local terms energy: -267.093171 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -71.152 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -826.070445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.070445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.070445 (E_RNA) where: Base-Base interactions energy: -570.455 where: short stacking energy: -234.531 Base-Backbone interact. energy: -0.120 local terms energy: -255.495800 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -78.202 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -776.891366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.891366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.891366 (E_RNA) where: Base-Base interactions energy: -517.262 where: short stacking energy: -232.602 Base-Backbone interact. energy: -0.028 local terms energy: -259.602102 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -82.693 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -640.398944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.398944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.398944 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -177.150 Base-Backbone interact. energy: -0.070 local terms energy: -223.176408 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -618.181434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.181434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.181434 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -177.961 Base-Backbone interact. energy: 1.161 local terms energy: -193.440059 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -45.323 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -346.931350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.931350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.931350 (E_RNA) where: Base-Base interactions energy: -187.322 where: short stacking energy: -94.355 Base-Backbone interact. energy: 0.418 local terms energy: -160.027391 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -204.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.284145 (E_RNA) where: Base-Base interactions energy: -56.386 where: short stacking energy: -55.572 Base-Backbone interact. energy: -0.600 local terms energy: -147.298415 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: 6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -913.187815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.187815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.187815 (E_RNA) where: Base-Base interactions energy: -640.487 where: short stacking energy: -268.308 Base-Backbone interact. energy: -0.573 local terms energy: -272.127036 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -86.416 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -880.217988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.217988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.217988 (E_RNA) where: Base-Base interactions energy: -591.150 where: short stacking energy: -257.157 Base-Backbone interact. energy: -0.893 local terms energy: -288.175417 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -87.599 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -850.157298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.157298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.157298 (E_RNA) where: Base-Base interactions energy: -589.642 where: short stacking energy: -248.553 Base-Backbone interact. energy: -0.769 local terms energy: -259.746869 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -76.865 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -796.684134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.684134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.684134 (E_RNA) where: Base-Base interactions energy: -552.150 where: short stacking energy: -230.303 Base-Backbone interact. energy: -0.525 local terms energy: -244.009104 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -67.810 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: 476 Temperature: 1.100000 Total energy: -833.516455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.516455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.516455 (E_RNA) where: Base-Base interactions energy: -568.667 where: short stacking energy: -248.262 Base-Backbone interact. energy: -0.182 local terms energy: -264.666637 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -78.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -770.051016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.051016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.051016 (E_RNA) where: Base-Base interactions energy: -519.790 where: short stacking energy: -220.561 Base-Backbone interact. energy: -0.166 local terms energy: -250.095894 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -663.473269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.473269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.473269 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -185.839 Base-Backbone interact. energy: 1.944 local terms energy: -220.920437 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -50.207 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: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -650.661944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.661944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.661944 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -185.296 Base-Backbone interact. energy: 0.978 local terms energy: -220.902119 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -57.788 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -345.362625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.362625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.362625 (E_RNA) where: Base-Base interactions energy: -186.542 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.428 local terms energy: -158.393176 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -9.361 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: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -228.651466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.651466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.651466 (E_RNA) where: Base-Base interactions energy: -88.417 where: short stacking energy: -64.786 Base-Backbone interact. energy: -1.400 local terms energy: -138.834239 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: 7.301 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -921.594136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.594136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.594136 (E_RNA) where: Base-Base interactions energy: -633.491 where: short stacking energy: -264.055 Base-Backbone interact. energy: -0.642 local terms energy: -287.461398 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -85.563 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -869.214593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.214593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.214593 (E_RNA) where: Base-Base interactions energy: -598.219 where: short stacking energy: -267.349 Base-Backbone interact. energy: -0.369 local terms energy: -270.626698 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -82.916 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -888.483211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.483211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.483211 (E_RNA) where: Base-Base interactions energy: -604.814 where: short stacking energy: -254.954 Base-Backbone interact. energy: -0.153 local terms energy: -283.516270 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -81.703 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: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -843.274492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.274492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.274492 (E_RNA) where: Base-Base interactions energy: -572.697 where: short stacking energy: -232.604 Base-Backbone interact. energy: -1.687 local terms energy: -268.890037 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -790.160924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.160924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.160924 (E_RNA) where: Base-Base interactions energy: -546.538 where: short stacking energy: -217.455 Base-Backbone interact. energy: -1.348 local terms energy: -242.275031 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -669.862992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.862992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.862992 (E_RNA) where: Base-Base interactions energy: -449.692 where: short stacking energy: -188.435 Base-Backbone interact. energy: 3.384 local terms energy: -223.554341 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -53.513 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: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -736.707141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.707141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.707141 (E_RNA) where: Base-Base interactions energy: -488.978 where: short stacking energy: -205.579 Base-Backbone interact. energy: -0.339 local terms energy: -247.389991 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -660.766448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.766448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.766448 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -196.071 Base-Backbone interact. energy: -0.668 local terms energy: -220.786936 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -57.978 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: 477 Temperature: 1.300000 Total energy: -335.737418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.737418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.737418 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -86.936 Base-Backbone interact. energy: -0.529 local terms energy: -162.807931 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -8.182 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: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -205.773436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.773436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.773436 (E_RNA) where: Base-Base interactions energy: -66.937 where: short stacking energy: -55.472 Base-Backbone interact. energy: 0.222 local terms energy: -139.058890 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: 5.965 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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -908.853029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.853029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.853029 (E_RNA) where: Base-Base interactions energy: -621.520 where: short stacking energy: -274.914 Base-Backbone interact. energy: -0.147 local terms energy: -287.186495 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -87.070 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: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -872.826695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.826695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.826695 (E_RNA) where: Base-Base interactions energy: -593.291 where: short stacking energy: -261.438 Base-Backbone interact. energy: -0.242 local terms energy: -279.293764 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -87.711 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: 478 Temperature: 1.000000 Total energy: -858.443076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.443076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.443076 (E_RNA) where: Base-Base interactions energy: -587.420 where: short stacking energy: -264.867 Base-Backbone interact. energy: -0.235 local terms energy: -270.787261 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -83.186 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -854.961591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.961591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.961591 (E_RNA) where: Base-Base interactions energy: -590.858 where: short stacking energy: -233.249 Base-Backbone interact. energy: -0.585 local terms energy: -263.518640 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -75.088 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: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -776.164994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.164994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.164994 (E_RNA) where: Base-Base interactions energy: -516.467 where: short stacking energy: -214.821 Base-Backbone interact. energy: -1.070 local terms energy: -258.628361 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -673.646576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.646576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.646576 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -192.385 Base-Backbone interact. energy: -2.362 local terms energy: -221.057295 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -61.992 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -720.433981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.433981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.433981 (E_RNA) where: Base-Base interactions energy: -497.269 where: short stacking energy: -206.461 Base-Backbone interact. energy: -1.081 local terms energy: -222.083593 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -59.268 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -598.273471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273471 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.830 local terms energy: -205.886979 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -39.324 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: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -238.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.952232 (E_RNA) where: Base-Base interactions energy: -99.635 where: short stacking energy: -74.876 Base-Backbone interact. energy: -1.120 local terms energy: -138.197179 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: 6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -292.353459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.353459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.353459 (E_RNA) where: Base-Base interactions energy: -146.559 where: short stacking energy: -78.382 Base-Backbone interact. energy: -1.358 local terms energy: -144.436835 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -5.874 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -925.707926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.707926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.707926 (E_RNA) where: Base-Base interactions energy: -640.756 where: short stacking energy: -264.223 Base-Backbone interact. energy: -0.615 local terms energy: -284.337169 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -88.019 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -877.599038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.599038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.599038 (E_RNA) where: Base-Base interactions energy: -594.636 where: short stacking energy: -248.398 Base-Backbone interact. energy: -0.028 local terms energy: -282.934649 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -83.433 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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -847.047329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.047329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.047329 (E_RNA) where: Base-Base interactions energy: -577.040 where: short stacking energy: -260.801 Base-Backbone interact. energy: -0.666 local terms energy: -269.340915 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -824.170098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.170098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.170098 (E_RNA) where: Base-Base interactions energy: -570.341 where: short stacking energy: -221.733 Base-Backbone interact. energy: -0.375 local terms energy: -253.453945 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -67.939 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: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -784.463100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.463100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.463100 (E_RNA) where: Base-Base interactions energy: -527.581 where: short stacking energy: -235.809 Base-Backbone interact. energy: 0.219 local terms energy: -257.101300 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -75.335 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -755.656383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.656383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.656383 (E_RNA) where: Base-Base interactions energy: -510.232 where: short stacking energy: -223.186 Base-Backbone interact. energy: -0.723 local terms energy: -244.701994 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -681.948489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.948489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.948489 (E_RNA) where: Base-Base interactions energy: -464.902 where: short stacking energy: -211.458 Base-Backbone interact. energy: -0.180 local terms energy: -216.866383 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -602.566523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.566523 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -176.757 Base-Backbone interact. energy: -1.447 local terms energy: -211.786978 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -43.677 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: 479 Temperature: 1.300000 Total energy: -227.914504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.914504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.914504 (E_RNA) where: Base-Base interactions energy: -95.730 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.624 local terms energy: -131.560200 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -311.825106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.825106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.825106 (E_RNA) where: Base-Base interactions energy: -151.196 where: short stacking energy: -88.596 Base-Backbone interact. energy: -1.516 local terms energy: -159.113278 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -2.368 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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -895.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.667580 (E_RNA) where: Base-Base interactions energy: -617.960 where: short stacking energy: -267.306 Base-Backbone interact. energy: -0.211 local terms energy: -277.496596 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -881.696899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.696899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.696899 (E_RNA) where: Base-Base interactions energy: -606.735 where: short stacking energy: -257.747 Base-Backbone interact. energy: -0.917 local terms energy: -274.044874 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -83.547 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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -847.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.065218 (E_RNA) where: Base-Base interactions energy: -593.078 where: short stacking energy: -252.591 Base-Backbone interact. energy: -0.044 local terms energy: -253.943045 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -838.358293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.358293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.358293 (E_RNA) where: Base-Base interactions energy: -571.871 where: short stacking energy: -244.443 Base-Backbone interact. energy: 0.511 local terms energy: -266.999175 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -77.916 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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -786.639818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.639818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.639818 (E_RNA) where: Base-Base interactions energy: -551.257 where: short stacking energy: -251.235 Base-Backbone interact. energy: -0.205 local terms energy: -235.177846 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -76.854 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -744.988651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.988651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.988651 (E_RNA) where: Base-Base interactions energy: -498.295 where: short stacking energy: -225.981 Base-Backbone interact. energy: -1.041 local terms energy: -245.652728 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -72.518 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -674.009602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.009602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.009602 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -204.685 Base-Backbone interact. energy: 0.143 local terms energy: -229.021125 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -60.562 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -586.517832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517832 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -166.147 Base-Backbone interact. energy: 0.618 local terms energy: -209.643939 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -44.428 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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -349.517602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.517602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.517602 (E_RNA) where: Base-Base interactions energy: -185.948 where: short stacking energy: -97.648 Base-Backbone interact. energy: 0.416 local terms energy: -163.985647 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -14.158 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -212.250993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.250993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.250993 (E_RNA) where: Base-Base interactions energy: -94.564 where: short stacking energy: -49.304 Base-Backbone interact. energy: 0.270 local terms energy: -117.957071 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: 15.160 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -903.866629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.866629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.866629 (E_RNA) where: Base-Base interactions energy: -623.165 where: short stacking energy: -264.732 Base-Backbone interact. energy: 0.028 local terms energy: -280.729327 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -82.387 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: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -880.399438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.399438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.399438 (E_RNA) where: Base-Base interactions energy: -599.161 where: short stacking energy: -255.297 Base-Backbone interact. energy: -1.004 local terms energy: -280.233486 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -83.832 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -867.385582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.385582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.385582 (E_RNA) where: Base-Base interactions energy: -608.412 where: short stacking energy: -255.145 Base-Backbone interact. energy: -0.180 local terms energy: -258.793149 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -82.901 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -846.500762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.500762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.500762 (E_RNA) where: Base-Base interactions energy: -578.129 where: short stacking energy: -245.708 Base-Backbone interact. energy: -0.907 local terms energy: -267.464369 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -80.691 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -757.242270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.242270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.242270 (E_RNA) where: Base-Base interactions energy: -519.193 where: short stacking energy: -238.461 Base-Backbone interact. energy: -0.652 local terms energy: -237.397999 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -66.357 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: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -734.713128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.713128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.713128 (E_RNA) where: Base-Base interactions energy: -503.749 where: short stacking energy: -217.819 Base-Backbone interact. energy: -0.650 local terms energy: -230.313335 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -687.248118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.248118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.248118 (E_RNA) where: Base-Base interactions energy: -456.492 where: short stacking energy: -202.401 Base-Backbone interact. energy: -1.315 local terms energy: -229.440907 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -617.979162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.979162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.979162 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -172.372 Base-Backbone interact. energy: -1.315 local terms energy: -197.333428 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.847 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -324.391957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.391957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.391957 (E_RNA) where: Base-Base interactions energy: -179.450 where: short stacking energy: -92.242 Base-Backbone interact. energy: 1.532 local terms energy: -146.474136 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: 2.407 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: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -218.501021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.501021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.501021 (E_RNA) where: Base-Base interactions energy: -87.582 where: short stacking energy: -71.617 Base-Backbone interact. energy: -1.096 local terms energy: -129.823020 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -4.072 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -899.837817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.837817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.837817 (E_RNA) where: Base-Base interactions energy: -626.612 where: short stacking energy: -277.192 Base-Backbone interact. energy: -0.701 local terms energy: -272.524604 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -85.452 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: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -889.295208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.295208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.295208 (E_RNA) where: Base-Base interactions energy: -618.293 where: short stacking energy: -265.567 Base-Backbone interact. energy: -0.748 local terms energy: -270.253940 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -80.490 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -884.742077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.742077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.742077 (E_RNA) where: Base-Base interactions energy: -607.983 where: short stacking energy: -260.180 Base-Backbone interact. energy: -0.785 local terms energy: -275.974254 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -82.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -831.415121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.415121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.415121 (E_RNA) where: Base-Base interactions energy: -568.693 where: short stacking energy: -251.488 Base-Backbone interact. energy: -0.722 local terms energy: -261.999981 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -76.265 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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -768.000299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.000299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.000299 (E_RNA) where: Base-Base interactions energy: -539.351 where: short stacking energy: -236.695 Base-Backbone interact. energy: -0.448 local terms energy: -228.201414 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -74.176 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -734.068704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.068704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.068704 (E_RNA) where: Base-Base interactions energy: -491.040 where: short stacking energy: -211.391 Base-Backbone interact. energy: -0.922 local terms energy: -242.106090 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -682.106604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.106604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.106604 (E_RNA) where: Base-Base interactions energy: -465.631 where: short stacking energy: -205.497 Base-Backbone interact. energy: 0.271 local terms energy: -216.746564 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -56.628 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -659.698684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.698684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.698684 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -196.544 Base-Backbone interact. energy: 1.114 local terms energy: -227.961728 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -289.715307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.715307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.715307 (E_RNA) where: Base-Base interactions energy: -144.480 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.781 local terms energy: -144.454283 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -0.758 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -205.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.889695 (E_RNA) where: Base-Base interactions energy: -80.371 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.100 local terms energy: -125.418666 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -14.715 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -914.893043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.893043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.893043 (E_RNA) where: Base-Base interactions energy: -643.659 where: short stacking energy: -270.748 Base-Backbone interact. energy: -0.538 local terms energy: -270.695109 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -81.889 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -868.294598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.294598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.294598 (E_RNA) where: Base-Base interactions energy: -608.468 where: short stacking energy: -251.037 Base-Backbone interact. energy: -0.680 local terms energy: -259.146159 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -74.826 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -867.408215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.408215 (E_RNA) where: Base-Base interactions energy: -590.462 where: short stacking energy: -256.687 Base-Backbone interact. energy: 0.012 local terms energy: -276.958291 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -77.559 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: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -788.546248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.546248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.546248 (E_RNA) where: Base-Base interactions energy: -537.156 where: short stacking energy: -226.909 Base-Backbone interact. energy: -0.623 local terms energy: -250.766481 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -74.776 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -803.011020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.011020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.011020 (E_RNA) where: Base-Base interactions energy: -548.512 where: short stacking energy: -224.640 Base-Backbone interact. energy: -0.940 local terms energy: -253.559415 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -66.439 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -752.710130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.710130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.710130 (E_RNA) where: Base-Base interactions energy: -495.378 where: short stacking energy: -218.521 Base-Backbone interact. energy: 1.012 local terms energy: -258.344688 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -77.306 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -670.329495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.329495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.329495 (E_RNA) where: Base-Base interactions energy: -455.058 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.038 local terms energy: -215.233905 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -67.967 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: 483 Temperature: 1.250000 Total energy: -629.284854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.284854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.284854 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -186.001 Base-Backbone interact. energy: -1.217 local terms energy: -218.463292 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -308.297634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.297634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.297634 (E_RNA) where: Base-Base interactions energy: -153.686 where: short stacking energy: -82.076 Base-Backbone interact. energy: -1.308 local terms energy: -153.303574 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -0.512 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: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -210.142969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142969 (E_RNA) where: Base-Base interactions energy: -68.999 where: short stacking energy: -62.528 Base-Backbone interact. energy: 0.107 local terms energy: -141.250719 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: 3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -906.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.894094 (E_RNA) where: Base-Base interactions energy: -633.516 where: short stacking energy: -274.900 Base-Backbone interact. energy: -0.370 local terms energy: -273.008385 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -81.355 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -868.937948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.937948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.937948 (E_RNA) where: Base-Base interactions energy: -606.254 where: short stacking energy: -246.181 Base-Backbone interact. energy: -0.333 local terms energy: -262.351432 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -839.801609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.801609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.801609 (E_RNA) where: Base-Base interactions energy: -575.432 where: short stacking energy: -255.927 Base-Backbone interact. energy: -0.175 local terms energy: -264.194766 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -80.286 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -850.199727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.199727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.199727 (E_RNA) where: Base-Base interactions energy: -589.123 where: short stacking energy: -258.608 Base-Backbone interact. energy: -0.050 local terms energy: -261.026080 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -81.158 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -767.492696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.492696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.492696 (E_RNA) where: Base-Base interactions energy: -508.817 where: short stacking energy: -213.676 Base-Backbone interact. energy: -0.530 local terms energy: -258.145186 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -70.609 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -791.966448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.966448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.966448 (E_RNA) where: Base-Base interactions energy: -547.269 where: short stacking energy: -238.468 Base-Backbone interact. energy: 0.555 local terms energy: -245.251953 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -73.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -724.978435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.978435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.978435 (E_RNA) where: Base-Base interactions energy: -495.588 where: short stacking energy: -206.761 Base-Backbone interact. energy: -0.755 local terms energy: -228.635132 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -62.335 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -644.665798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.665798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.665798 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -190.567 Base-Backbone interact. energy: -0.584 local terms energy: -232.293621 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -49.366 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -461.174600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.174600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.174600 (E_RNA) where: Base-Base interactions energy: -255.391 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.922 local terms energy: -204.861872 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -27.971 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: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -214.384373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.384373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.384373 (E_RNA) where: Base-Base interactions energy: -70.854 where: short stacking energy: -58.632 Base-Backbone interact. energy: 0.662 local terms energy: -144.192809 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -7.100 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -924.847871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.847871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.847871 (E_RNA) where: Base-Base interactions energy: -636.542 where: short stacking energy: -265.771 Base-Backbone interact. energy: -2.549 local terms energy: -285.757299 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -59.157 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -83.924 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -858.978997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.978997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.978997 (E_RNA) where: Base-Base interactions energy: -577.643 where: short stacking energy: -269.238 Base-Backbone interact. energy: -0.105 local terms energy: -281.230984 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -86.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -857.138163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.138163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.138163 (E_RNA) where: Base-Base interactions energy: -586.129 where: short stacking energy: -243.362 Base-Backbone interact. energy: -0.565 local terms energy: -270.443972 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -73.187 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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -861.527805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.527805 (E_RNA) where: Base-Base interactions energy: -599.294 where: short stacking energy: -258.484 Base-Backbone interact. energy: -0.837 local terms energy: -261.396181 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -81.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -778.104880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.104880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.104880 (E_RNA) where: Base-Base interactions energy: -534.700 where: short stacking energy: -228.003 Base-Backbone interact. energy: 0.016 local terms energy: -243.420329 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -769.584679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.584679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.584679 (E_RNA) where: Base-Base interactions energy: -516.711 where: short stacking energy: -228.550 Base-Backbone interact. energy: -0.387 local terms energy: -252.486465 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -73.484 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: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -753.816775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.816775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.816775 (E_RNA) where: Base-Base interactions energy: -515.177 where: short stacking energy: -204.124 Base-Backbone interact. energy: -0.774 local terms energy: -237.866143 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -63.588 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -678.282285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.282285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.282285 (E_RNA) where: Base-Base interactions energy: -470.893 where: short stacking energy: -187.692 Base-Backbone interact. energy: 0.612 local terms energy: -208.001328 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -469.272887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.272887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272887 (E_RNA) where: Base-Base interactions energy: -308.116 where: short stacking energy: -149.941 Base-Backbone interact. energy: 0.490 local terms energy: -161.646982 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -216.159377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.159377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.159377 (E_RNA) where: Base-Base interactions energy: -79.109 where: short stacking energy: -60.315 Base-Backbone interact. energy: 2.831 local terms energy: -139.881327 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: 3.181 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: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -911.908554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.908554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.908554 (E_RNA) where: Base-Base interactions energy: -634.213 where: short stacking energy: -255.763 Base-Backbone interact. energy: -0.330 local terms energy: -277.365286 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -84.570 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -856.683283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.683283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.683283 (E_RNA) where: Base-Base interactions energy: -587.908 where: short stacking energy: -265.655 Base-Backbone interact. energy: -0.167 local terms energy: -268.608837 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -80.139 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: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -856.324667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.324667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.324667 (E_RNA) where: Base-Base interactions energy: -596.770 where: short stacking energy: -250.406 Base-Backbone interact. energy: -0.317 local terms energy: -259.237742 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -77.858 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -838.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.855761 (E_RNA) where: Base-Base interactions energy: -579.402 where: short stacking energy: -242.183 Base-Backbone interact. energy: 1.853 local terms energy: -261.307033 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -762.816121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.816121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.816121 (E_RNA) where: Base-Base interactions energy: -511.751 where: short stacking energy: -228.182 Base-Backbone interact. energy: -0.497 local terms energy: -250.568806 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -73.396 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -761.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.437974 (E_RNA) where: Base-Base interactions energy: -511.328 where: short stacking energy: -222.973 Base-Backbone interact. energy: -1.125 local terms energy: -248.985529 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -71.510 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -782.531935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.531935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.531935 (E_RNA) where: Base-Base interactions energy: -540.068 where: short stacking energy: -237.123 Base-Backbone interact. energy: -0.706 local terms energy: -241.758126 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -81.184 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -713.234405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.234405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.234405 (E_RNA) where: Base-Base interactions energy: -478.505 where: short stacking energy: -209.629 Base-Backbone interact. energy: -1.089 local terms energy: -233.639993 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -64.405 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: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -403.384299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.384299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.384299 (E_RNA) where: Base-Base interactions energy: -253.708 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.623 local terms energy: -149.052964 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -21.966 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: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -215.768494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.768494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.768494 (E_RNA) where: Base-Base interactions energy: -78.474 where: short stacking energy: -65.599 Base-Backbone interact. energy: 0.765 local terms energy: -138.059627 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: 0.911 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: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -911.176888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.176888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.176888 (E_RNA) where: Base-Base interactions energy: -633.811 where: short stacking energy: -254.332 Base-Backbone interact. energy: -0.410 local terms energy: -276.956142 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -79.187 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -863.047078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.047078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.047078 (E_RNA) where: Base-Base interactions energy: -577.427 where: short stacking energy: -254.745 Base-Backbone interact. energy: -0.672 local terms energy: -284.948565 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -81.474 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -860.889351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.889351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.889351 (E_RNA) where: Base-Base interactions energy: -603.764 where: short stacking energy: -260.417 Base-Backbone interact. energy: -0.951 local terms energy: -256.174252 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -80.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -845.684821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.684821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.684821 (E_RNA) where: Base-Base interactions energy: -594.254 where: short stacking energy: -256.892 Base-Backbone interact. energy: -1.151 local terms energy: -250.279383 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -73.707 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -787.916483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.916483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.916483 (E_RNA) where: Base-Base interactions energy: -552.672 where: short stacking energy: -240.783 Base-Backbone interact. energy: -0.396 local terms energy: -234.848543 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -756.974088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.974088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.974088 (E_RNA) where: Base-Base interactions energy: -501.027 where: short stacking energy: -225.637 Base-Backbone interact. energy: -0.776 local terms energy: -255.171462 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -69.542 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -750.138812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.138812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.138812 (E_RNA) where: Base-Base interactions energy: -504.288 where: short stacking energy: -214.338 Base-Backbone interact. energy: 1.011 local terms energy: -246.861453 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -703.430612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.430612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.430612 (E_RNA) where: Base-Base interactions energy: -475.890 where: short stacking energy: -210.034 Base-Backbone interact. energy: -0.677 local terms energy: -226.863067 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -60.042 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -403.628126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.628126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.628126 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -101.378 Base-Backbone interact. energy: -0.615 local terms energy: -168.024885 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -19.763 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -208.430007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.430007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.430007 (E_RNA) where: Base-Base interactions energy: -69.129 where: short stacking energy: -60.767 Base-Backbone interact. energy: -1.422 local terms energy: -137.879058 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: 5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -874.835125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.835125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.835125 (E_RNA) where: Base-Base interactions energy: -599.882 where: short stacking energy: -264.436 Base-Backbone interact. energy: -1.833 local terms energy: -273.119854 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -78.650 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -910.375544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.375544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.375544 (E_RNA) where: Base-Base interactions energy: -653.383 where: short stacking energy: -265.453 Base-Backbone interact. energy: 0.876 local terms energy: -257.868548 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -81.256 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -875.164338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.164338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.164338 (E_RNA) where: Base-Base interactions energy: -601.187 where: short stacking energy: -257.491 Base-Backbone interact. energy: -1.774 local terms energy: -272.203505 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -83.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -836.647858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.647858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.647858 (E_RNA) where: Base-Base interactions energy: -566.910 where: short stacking energy: -235.583 Base-Backbone interact. energy: 0.242 local terms energy: -269.980612 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -73.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -778.013228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.013228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.013228 (E_RNA) where: Base-Base interactions energy: -516.661 where: short stacking energy: -242.466 Base-Backbone interact. energy: -0.229 local terms energy: -261.123549 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -80.701 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: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -751.137151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.137151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.137151 (E_RNA) where: Base-Base interactions energy: -528.891 where: short stacking energy: -223.942 Base-Backbone interact. energy: -0.580 local terms energy: -221.665508 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -712.693454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.693454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.693454 (E_RNA) where: Base-Base interactions energy: -476.489 where: short stacking energy: -202.948 Base-Backbone interact. energy: -1.112 local terms energy: -235.092337 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -70.930 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: 488 Temperature: 1.250000 Total energy: -717.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.615719 (E_RNA) where: Base-Base interactions energy: -483.338 where: short stacking energy: -219.142 Base-Backbone interact. energy: -0.307 local terms energy: -233.970486 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -64.671 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -420.627905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.627905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.627905 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -125.497 Base-Backbone interact. energy: -1.423 local terms energy: -153.988078 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -24.724 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -235.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.346346 (E_RNA) where: Base-Base interactions energy: -84.140 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.405 local terms energy: -150.801848 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -12.630 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: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -880.976249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.976249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.976249 (E_RNA) where: Base-Base interactions energy: -599.125 where: short stacking energy: -250.271 Base-Backbone interact. energy: -0.746 local terms energy: -281.105275 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -79.061 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: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -899.789070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.789070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.789070 (E_RNA) where: Base-Base interactions energy: -626.350 where: short stacking energy: -255.138 Base-Backbone interact. energy: -2.946 local terms energy: -270.493265 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -73.969 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -868.589232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.589232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.589232 (E_RNA) where: Base-Base interactions energy: -597.634 where: short stacking energy: -258.280 Base-Backbone interact. energy: -0.772 local terms energy: -270.183429 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -77.712 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -827.986511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.986511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.986511 (E_RNA) where: Base-Base interactions energy: -577.243 where: short stacking energy: -239.043 Base-Backbone interact. energy: 0.769 local terms energy: -251.512124 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -73.899 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -791.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.173406 (E_RNA) where: Base-Base interactions energy: -539.696 where: short stacking energy: -230.702 Base-Backbone interact. energy: 1.000 local terms energy: -252.477134 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -78.808 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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -760.743412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.743412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.743412 (E_RNA) where: Base-Base interactions energy: -528.511 where: short stacking energy: -223.069 Base-Backbone interact. energy: 0.604 local terms energy: -232.835653 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -66.705 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -692.966763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.966763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.966763 (E_RNA) where: Base-Base interactions energy: -483.868 where: short stacking energy: -206.600 Base-Backbone interact. energy: -1.082 local terms energy: -208.017382 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -56.783 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -721.047700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.047700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.047700 (E_RNA) where: Base-Base interactions energy: -494.194 where: short stacking energy: -216.352 Base-Backbone interact. energy: -0.287 local terms energy: -226.567029 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -68.202 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: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -445.075116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.075116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.075116 (E_RNA) where: Base-Base interactions energy: -279.269 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.082 local terms energy: -165.723959 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -28.216 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: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -221.369294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.369294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.369294 (E_RNA) where: Base-Base interactions energy: -86.790 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.120 local terms energy: -134.459310 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: 5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -917.876835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.876835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.876835 (E_RNA) where: Base-Base interactions energy: -638.291 where: short stacking energy: -258.628 Base-Backbone interact. energy: -0.725 local terms energy: -278.860315 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -868.102852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.102852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.102852 (E_RNA) where: Base-Base interactions energy: -595.702 where: short stacking energy: -249.866 Base-Backbone interact. energy: -1.499 local terms energy: -270.902348 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -75.412 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -865.882347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.882347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.882347 (E_RNA) where: Base-Base interactions energy: -589.050 where: short stacking energy: -265.726 Base-Backbone interact. energy: -0.149 local terms energy: -276.684089 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -84.162 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -802.416160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.416160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.416160 (E_RNA) where: Base-Base interactions energy: -547.528 where: short stacking energy: -217.183 Base-Backbone interact. energy: -0.400 local terms energy: -254.487961 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -66.565 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: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -779.631256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.631256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.631256 (E_RNA) where: Base-Base interactions energy: -530.660 where: short stacking energy: -242.633 Base-Backbone interact. energy: -0.028 local terms energy: -248.943103 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -86.829 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -740.023407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.023407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.023407 (E_RNA) where: Base-Base interactions energy: -504.642 where: short stacking energy: -224.123 Base-Backbone interact. energy: -1.571 local terms energy: -233.810255 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -70.734 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: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -662.485531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.485531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.485531 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -187.475 Base-Backbone interact. energy: -0.568 local terms energy: -220.459750 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -45.511 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: 490 Temperature: 1.250000 Total energy: -699.917018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.917018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.917018 (E_RNA) where: Base-Base interactions energy: -473.380 where: short stacking energy: -188.220 Base-Backbone interact. energy: -1.410 local terms energy: -225.127042 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -54.185 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -412.255077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.255077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.255077 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -115.488 Base-Backbone interact. energy: 1.525 local terms energy: -149.966009 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -14.659 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -217.197639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.197639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.197639 (E_RNA) where: Base-Base interactions energy: -79.312 where: short stacking energy: -49.664 Base-Backbone interact. energy: 3.044 local terms energy: -140.929616 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: 6.778 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -906.821996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.821996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.821996 (E_RNA) where: Base-Base interactions energy: -639.845 where: short stacking energy: -256.211 Base-Backbone interact. energy: -1.044 local terms energy: -265.932460 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -86.185 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -872.245998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.245998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.245998 (E_RNA) where: Base-Base interactions energy: -586.493 where: short stacking energy: -250.245 Base-Backbone interact. energy: -0.485 local terms energy: -285.268484 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -873.709155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.709155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.709155 (E_RNA) where: Base-Base interactions energy: -603.044 where: short stacking energy: -261.304 Base-Backbone interact. energy: -0.080 local terms energy: -270.585468 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -819.485528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.485528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.485528 (E_RNA) where: Base-Base interactions energy: -554.919 where: short stacking energy: -238.521 Base-Backbone interact. energy: -0.430 local terms energy: -264.136663 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -72.156 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -787.515001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.515001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.515001 (E_RNA) where: Base-Base interactions energy: -540.353 where: short stacking energy: -226.790 Base-Backbone interact. energy: -0.464 local terms energy: -246.697278 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -726.752203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.752203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.752203 (E_RNA) where: Base-Base interactions energy: -488.646 where: short stacking energy: -213.889 Base-Backbone interact. energy: -0.808 local terms energy: -237.298531 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -726.273556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.273556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.273556 (E_RNA) where: Base-Base interactions energy: -498.896 where: short stacking energy: -213.707 Base-Backbone interact. energy: -1.241 local terms energy: -226.136679 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -69.086 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: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -706.552943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.552943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.552943 (E_RNA) where: Base-Base interactions energy: -480.927 where: short stacking energy: -211.506 Base-Backbone interact. energy: -0.163 local terms energy: -225.462756 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -63.047 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -411.365244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.365244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.365244 (E_RNA) where: Base-Base interactions energy: -247.625 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.632 local terms energy: -163.107780 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -10.763 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -230.930908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.930908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.930908 (E_RNA) where: Base-Base interactions energy: -95.910 where: short stacking energy: -79.048 Base-Backbone interact. energy: 0.485 local terms energy: -135.505568 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: 1.393 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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -904.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.258627 (E_RNA) where: Base-Base interactions energy: -620.323 where: short stacking energy: -251.351 Base-Backbone interact. energy: -0.863 local terms energy: -283.072216 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -80.774 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: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -864.505234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.505234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.505234 (E_RNA) where: Base-Base interactions energy: -589.586 where: short stacking energy: -245.580 Base-Backbone interact. energy: -0.203 local terms energy: -274.715805 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -80.387 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -864.126636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.126636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.126636 (E_RNA) where: Base-Base interactions energy: -605.002 where: short stacking energy: -248.734 Base-Backbone interact. energy: -1.229 local terms energy: -257.895277 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -826.573466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.573466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.573466 (E_RNA) where: Base-Base interactions energy: -577.279 where: short stacking energy: -244.235 Base-Backbone interact. energy: -1.113 local terms energy: -248.181824 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -76.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -781.956723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.956723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.956723 (E_RNA) where: Base-Base interactions energy: -544.617 where: short stacking energy: -228.209 Base-Backbone interact. energy: -0.251 local terms energy: -237.088360 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -74.137 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -725.343229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.343229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.343229 (E_RNA) where: Base-Base interactions energy: -498.599 where: short stacking energy: -207.643 Base-Backbone interact. energy: -0.706 local terms energy: -226.037656 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -741.410886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.410886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.410886 (E_RNA) where: Base-Base interactions energy: -517.261 where: short stacking energy: -226.884 Base-Backbone interact. energy: -2.432 local terms energy: -221.718413 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -667.278806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.278806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.278806 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -191.385 Base-Backbone interact. energy: 0.956 local terms energy: -219.828192 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -416.335283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.335283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.335283 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -120.470 Base-Backbone interact. energy: -1.592 local terms energy: -156.190230 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -12.006 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: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -221.845636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.845636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.845636 (E_RNA) where: Base-Base interactions energy: -74.283 where: short stacking energy: -54.369 Base-Backbone interact. energy: -0.491 local terms energy: -147.071752 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: 2.763 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -900.133660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.133660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.133660 (E_RNA) where: Base-Base interactions energy: -627.972 where: short stacking energy: -262.729 Base-Backbone interact. energy: -0.655 local terms energy: -271.506906 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -79.894 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -885.451902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.451902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.451902 (E_RNA) where: Base-Base interactions energy: -620.627 where: short stacking energy: -250.636 Base-Backbone interact. energy: 0.520 local terms energy: -265.345560 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -78.897 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: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -857.465465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.465465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.465465 (E_RNA) where: Base-Base interactions energy: -594.512 where: short stacking energy: -245.074 Base-Backbone interact. energy: -0.509 local terms energy: -262.444442 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -77.245 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -808.668913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.668913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.668913 (E_RNA) where: Base-Base interactions energy: -551.306 where: short stacking energy: -221.061 Base-Backbone interact. energy: -0.626 local terms energy: -256.737502 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -70.885 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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -786.651661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.651661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.651661 (E_RNA) where: Base-Base interactions energy: -532.484 where: short stacking energy: -215.884 Base-Backbone interact. energy: -1.369 local terms energy: -252.799157 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -67.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -785.571686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.571686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.571686 (E_RNA) where: Base-Base interactions energy: -536.317 where: short stacking energy: -233.405 Base-Backbone interact. energy: -0.201 local terms energy: -249.053507 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -689.970610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.970610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.970610 (E_RNA) where: Base-Base interactions energy: -471.279 where: short stacking energy: -191.568 Base-Backbone interact. energy: -1.475 local terms energy: -217.216384 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -56.772 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: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -623.376108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.376108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.376108 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -185.124 Base-Backbone interact. energy: -0.971 local terms energy: -211.843593 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -58.322 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: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -389.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.003016 (E_RNA) where: Base-Base interactions energy: -224.919 where: short stacking energy: -131.789 Base-Backbone interact. energy: -1.648 local terms energy: -162.436633 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -30.088 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -227.866148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.866148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.866148 (E_RNA) where: Base-Base interactions energy: -77.924 where: short stacking energy: -67.199 Base-Backbone interact. energy: -1.006 local terms energy: -148.935950 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -5.571 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: 494 Temperature: 0.900000 Total energy: -904.604295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.604295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.604295 (E_RNA) where: Base-Base interactions energy: -633.205 where: short stacking energy: -248.324 Base-Backbone interact. energy: -0.477 local terms energy: -270.922435 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -78.713 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -890.177678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.177678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.177678 (E_RNA) where: Base-Base interactions energy: -618.003 where: short stacking energy: -271.600 Base-Backbone interact. energy: -0.777 local terms energy: -271.397444 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -84.726 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: 494 Temperature: 1.000000 Total energy: -881.260275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.260275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.260275 (E_RNA) where: Base-Base interactions energy: -594.651 where: short stacking energy: -274.092 Base-Backbone interact. energy: 1.248 local terms energy: -287.857773 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -804.631765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.631765 (E_RNA) where: Base-Base interactions energy: -545.647 where: short stacking energy: -231.131 Base-Backbone interact. energy: 0.359 local terms energy: -259.343948 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -767.150024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.150024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.150024 (E_RNA) where: Base-Base interactions energy: -509.133 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.575 local terms energy: -257.441472 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -67.054 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -756.349874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.349874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.349874 (E_RNA) where: Base-Base interactions energy: -522.462 where: short stacking energy: -226.962 Base-Backbone interact. energy: -1.146 local terms energy: -232.741207 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -72.120 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: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -696.525703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.525703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.525703 (E_RNA) where: Base-Base interactions energy: -473.060 where: short stacking energy: -210.660 Base-Backbone interact. energy: -0.489 local terms energy: -222.976540 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -59.221 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: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -612.330266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.330266 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -194.409 Base-Backbone interact. energy: -0.911 local terms energy: -212.852112 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -50.527 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: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -367.991272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.991272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.991272 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.655 local terms energy: -149.271807 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -249.804238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.804238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.804238 (E_RNA) where: Base-Base interactions energy: -105.828 where: short stacking energy: -65.367 Base-Backbone interact. energy: -1.016 local terms energy: -142.960370 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: 11.556 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: 495 Temperature: 0.900000 Total energy: -912.717302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.717302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.717302 (E_RNA) where: Base-Base interactions energy: -629.737 where: short stacking energy: -259.647 Base-Backbone interact. energy: 0.171 local terms energy: -283.151107 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -80.585 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -904.942846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.942846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.942846 (E_RNA) where: Base-Base interactions energy: -624.102 where: short stacking energy: -270.851 Base-Backbone interact. energy: -1.540 local terms energy: -279.300574 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -883.202150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.202150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.202150 (E_RNA) where: Base-Base interactions energy: -601.659 where: short stacking energy: -258.902 Base-Backbone interact. energy: 0.133 local terms energy: -281.676351 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -82.339 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -835.872859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.872859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.872859 (E_RNA) where: Base-Base interactions energy: -573.155 where: short stacking energy: -235.883 Base-Backbone interact. energy: -0.263 local terms energy: -262.454957 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -75.994 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -761.536610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.536610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.536610 (E_RNA) where: Base-Base interactions energy: -515.928 where: short stacking energy: -224.173 Base-Backbone interact. energy: 0.904 local terms energy: -246.512195 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -747.233606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.233606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.233606 (E_RNA) where: Base-Base interactions energy: -514.749 where: short stacking energy: -208.821 Base-Backbone interact. energy: -0.639 local terms energy: -231.845675 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -62.715 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -675.034761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.034761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.034761 (E_RNA) where: Base-Base interactions energy: -460.513 where: short stacking energy: -201.200 Base-Backbone interact. energy: 1.228 local terms energy: -215.750649 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -54.373 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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -633.124449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.124449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.124449 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -178.532 Base-Backbone interact. energy: -0.370 local terms energy: -229.259327 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -55.140 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: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -392.331507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.331507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.331507 (E_RNA) where: Base-Base interactions energy: -228.408 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.810 local terms energy: -163.113822 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -12.577 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -212.010761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.010761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.010761 (E_RNA) where: Base-Base interactions energy: -79.893 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.453 local terms energy: -131.664372 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -0.179 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: 496 Temperature: 0.900000 Total energy: -921.675761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.675761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.675761 (E_RNA) where: Base-Base interactions energy: -652.017 where: short stacking energy: -259.591 Base-Backbone interact. energy: -0.099 local terms energy: -269.559285 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -88.891 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: 496 Temperature: 0.950000 Total energy: -877.017531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.017531 (E_RNA) where: Base-Base interactions energy: -612.365 where: short stacking energy: -250.190 Base-Backbone interact. energy: -2.390 local terms energy: -262.263299 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -81.449 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -863.054440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.054440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.054440 (E_RNA) where: Base-Base interactions energy: -605.664 where: short stacking energy: -260.864 Base-Backbone interact. energy: -1.170 local terms energy: -256.219517 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -829.038999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.038999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.038999 (E_RNA) where: Base-Base interactions energy: -564.313 where: short stacking energy: -233.359 Base-Backbone interact. energy: -1.036 local terms energy: -263.690545 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -74.428 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -749.394059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.394059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.394059 (E_RNA) where: Base-Base interactions energy: -519.143 where: short stacking energy: -234.132 Base-Backbone interact. energy: -0.046 local terms energy: -230.204981 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -767.656283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.656283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.656283 (E_RNA) where: Base-Base interactions energy: -517.676 where: short stacking energy: -219.680 Base-Backbone interact. energy: -1.589 local terms energy: -248.391399 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -73.889 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -672.991498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.991498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.991498 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -192.287 Base-Backbone interact. energy: -0.154 local terms energy: -229.296941 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -54.602 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -605.932641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932641 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -186.575 Base-Backbone interact. energy: -1.662 local terms energy: -178.301654 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -46.525 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: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -418.183960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.183960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.183960 (E_RNA) where: Base-Base interactions energy: -243.800 where: short stacking energy: -122.575 Base-Backbone interact. energy: 0.395 local terms energy: -174.779484 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -30.949 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: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -268.852326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.852326 (E_RNA) where: Base-Base interactions energy: -139.558 where: short stacking energy: -63.759 Base-Backbone interact. energy: -0.219 local terms energy: -129.075194 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: 6.730 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -905.380775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.380775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.380775 (E_RNA) where: Base-Base interactions energy: -648.413 where: short stacking energy: -260.084 Base-Backbone interact. energy: -1.213 local terms energy: -255.754603 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -82.123 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -880.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.704227 (E_RNA) where: Base-Base interactions energy: -620.451 where: short stacking energy: -264.273 Base-Backbone interact. energy: 1.024 local terms energy: -261.277291 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -77.903 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -858.232517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.232517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.232517 (E_RNA) where: Base-Base interactions energy: -595.995 where: short stacking energy: -260.696 Base-Backbone interact. energy: -0.734 local terms energy: -261.503187 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -83.885 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: 497 Temperature: 1.050000 Total energy: -842.670262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.670262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.670262 (E_RNA) where: Base-Base interactions energy: -601.487 where: short stacking energy: -241.653 Base-Backbone interact. energy: -0.419 local terms energy: -240.764125 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -71.237 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -752.820078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.820078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.820078 (E_RNA) where: Base-Base interactions energy: -500.418 where: short stacking energy: -214.561 Base-Backbone interact. energy: -0.108 local terms energy: -252.293792 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -744.354625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.354625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.354625 (E_RNA) where: Base-Base interactions energy: -506.894 where: short stacking energy: -207.812 Base-Backbone interact. energy: -1.055 local terms energy: -236.405513 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -699.213371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.213371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.213371 (E_RNA) where: Base-Base interactions energy: -459.346 where: short stacking energy: -204.449 Base-Backbone interact. energy: 0.124 local terms energy: -239.990759 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -62.935 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: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -624.282538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.282538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.282538 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -187.615 Base-Backbone interact. energy: -0.619 local terms energy: -213.338227 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -419.388216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.388216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.388216 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.582 local terms energy: -186.990422 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -22.143 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: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -220.056812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.056812 (E_RNA) where: Base-Base interactions energy: -93.803 where: short stacking energy: -85.475 Base-Backbone interact. energy: 0.147 local terms energy: -126.400612 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.012 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -922.688975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.688975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.688975 (E_RNA) where: Base-Base interactions energy: -642.638 where: short stacking energy: -266.443 Base-Backbone interact. energy: -0.695 local terms energy: -279.356661 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -85.954 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -891.582459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.582459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.582459 (E_RNA) where: Base-Base interactions energy: -636.934 where: short stacking energy: -245.940 Base-Backbone interact. energy: -1.442 local terms energy: -253.206171 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -81.664 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -864.259070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.259070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.259070 (E_RNA) where: Base-Base interactions energy: -594.703 where: short stacking energy: -245.713 Base-Backbone interact. energy: -1.370 local terms energy: -268.186318 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -81.878 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -858.370409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.370409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.370409 (E_RNA) where: Base-Base interactions energy: -589.659 where: short stacking energy: -261.221 Base-Backbone interact. energy: -0.376 local terms energy: -268.334767 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -79.302 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: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -743.635439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.635439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.635439 (E_RNA) where: Base-Base interactions energy: -496.958 where: short stacking energy: -224.368 Base-Backbone interact. energy: -0.180 local terms energy: -246.498258 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -746.834867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.834867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.834867 (E_RNA) where: Base-Base interactions energy: -525.030 where: short stacking energy: -217.721 Base-Backbone interact. energy: -0.119 local terms energy: -221.685622 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -692.798110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.798110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.798110 (E_RNA) where: Base-Base interactions energy: -460.744 where: short stacking energy: -200.906 Base-Backbone interact. energy: 4.830 local terms energy: -236.883970 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -64.694 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -592.798615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.798615 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -164.169 Base-Backbone interact. energy: 0.331 local terms energy: -192.279002 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -38.153 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: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -348.587848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.587848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.587848 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.816 local terms energy: -161.598109 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -216.867742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.867742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.867742 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.785 local terms energy: -145.586222 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -2.843 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: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -909.514959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.514959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.514959 (E_RNA) where: Base-Base interactions energy: -630.844 where: short stacking energy: -264.519 Base-Backbone interact. energy: -1.543 local terms energy: -277.128582 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -85.061 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: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -906.058453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.058453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.058453 (E_RNA) where: Base-Base interactions energy: -634.271 where: short stacking energy: -259.443 Base-Backbone interact. energy: -0.447 local terms energy: -271.340864 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -79.773 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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -854.291227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.291227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.291227 (E_RNA) where: Base-Base interactions energy: -600.693 where: short stacking energy: -251.517 Base-Backbone interact. energy: -0.633 local terms energy: -252.965536 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -76.789 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -835.292396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.292396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.292396 (E_RNA) where: Base-Base interactions energy: -571.631 where: short stacking energy: -244.400 Base-Backbone interact. energy: -2.267 local terms energy: -261.394400 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -77.710 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: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -771.179090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.179090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.179090 (E_RNA) where: Base-Base interactions energy: -528.710 where: short stacking energy: -218.009 Base-Backbone interact. energy: 2.947 local terms energy: -245.416049 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -68.560 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: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -765.351732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.351732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.351732 (E_RNA) where: Base-Base interactions energy: -516.014 where: short stacking energy: -227.537 Base-Backbone interact. energy: -0.196 local terms energy: -249.141391 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -74.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -701.588448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.588448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.588448 (E_RNA) where: Base-Base interactions energy: -464.948 where: short stacking energy: -186.191 Base-Backbone interact. energy: -0.205 local terms energy: -236.435879 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -631.032535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.032535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.032535 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -165.970 Base-Backbone interact. energy: -1.644 local terms energy: -203.321137 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.354 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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -344.765547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.765547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.765547 (E_RNA) where: Base-Base interactions energy: -183.820 where: short stacking energy: -85.752 Base-Backbone interact. energy: -0.647 local terms energy: -160.299101 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -8.855 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: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -198.493969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.493969 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -50.067 Base-Backbone interact. energy: 0.547 local terms energy: -137.141189 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: 13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -910.980548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.980548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.980548 (E_RNA) where: Base-Base interactions energy: -619.013 where: short stacking energy: -257.840 Base-Backbone interact. energy: 0.357 local terms energy: -292.324598 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -54.947 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -87.703 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: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -905.496576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.496576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.496576 (E_RNA) where: Base-Base interactions energy: -643.116 where: short stacking energy: -256.930 Base-Backbone interact. energy: -0.334 local terms energy: -262.046651 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -78.188 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: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -873.377164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.377164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.377164 (E_RNA) where: Base-Base interactions energy: -596.437 where: short stacking energy: -269.652 Base-Backbone interact. energy: 0.318 local terms energy: -277.258422 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -81.437 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: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -832.197353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.197353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.197353 (E_RNA) where: Base-Base interactions energy: -583.422 where: short stacking energy: -233.048 Base-Backbone interact. energy: -0.593 local terms energy: -248.181984 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -73.842 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -786.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.413605 (E_RNA) where: Base-Base interactions energy: -526.951 where: short stacking energy: -216.600 Base-Backbone interact. energy: -1.126 local terms energy: -258.335984 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -76.190 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: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -765.418738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.418738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.418738 (E_RNA) where: Base-Base interactions energy: -526.898 where: short stacking energy: -242.363 Base-Backbone interact. energy: -0.413 local terms energy: -238.107581 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -731.744400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.744400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.744400 (E_RNA) where: Base-Base interactions energy: -510.715 where: short stacking energy: -213.036 Base-Backbone interact. energy: -0.318 local terms energy: -220.711186 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -61.409 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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -679.489576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.489576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.489576 (E_RNA) where: Base-Base interactions energy: -465.631 where: short stacking energy: -192.471 Base-Backbone interact. energy: 0.657 local terms energy: -214.515695 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -62.745 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: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -327.051533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.051533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.051533 (E_RNA) where: Base-Base interactions energy: -173.834 where: short stacking energy: -106.946 Base-Backbone interact. energy: -1.061 local terms energy: -152.157409 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -203.208745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.208745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.208745 (E_RNA) where: Base-Base interactions energy: -63.491 where: short stacking energy: -50.746 Base-Backbone interact. energy: -1.815 local terms energy: -137.903053 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -19.809 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: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -905.693294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.693294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.693294 (E_RNA) where: Base-Base interactions energy: -620.812 where: short stacking energy: -262.218 Base-Backbone interact. energy: -1.156 local terms energy: -283.725364 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -83.569 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: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -902.312882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.312882 (E_RNA) where: Base-Base interactions energy: -634.275 where: short stacking energy: -249.708 Base-Backbone interact. energy: -0.392 local terms energy: -267.645974 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -79.431 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: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -850.190984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.190984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.190984 (E_RNA) where: Base-Base interactions energy: -572.481 where: short stacking energy: -248.054 Base-Backbone interact. energy: 1.894 local terms energy: -279.604286 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -79.382 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -861.138980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.138980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.138980 (E_RNA) where: Base-Base interactions energy: -604.713 where: short stacking energy: -239.973 Base-Backbone interact. energy: -0.894 local terms energy: -255.531374 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -73.289 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: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -759.367015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.367015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.367015 (E_RNA) where: Base-Base interactions energy: -521.234 where: short stacking energy: -227.152 Base-Backbone interact. energy: 0.496 local terms energy: -238.628470 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -73.915 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: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -727.531815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.531815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.531815 (E_RNA) where: Base-Base interactions energy: -510.923 where: short stacking energy: -211.006 Base-Backbone interact. energy: -1.426 local terms energy: -215.183123 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -61.584 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: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -742.638917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.638917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.638917 (E_RNA) where: Base-Base interactions energy: -495.560 where: short stacking energy: -213.108 Base-Backbone interact. energy: -0.182 local terms energy: -246.896730 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -63.013 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: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -666.407573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.407573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.407573 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -192.850 Base-Backbone interact. energy: 4.236 local terms energy: -226.386698 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -304.906966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.906966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.906966 (E_RNA) where: Base-Base interactions energy: -155.437 where: short stacking energy: -88.367 Base-Backbone interact. energy: -1.681 local terms energy: -147.788763 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: 6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -224.695296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.695296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.695296 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.273 local terms energy: -155.839640 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: 2.642 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 43035462 moves confirmed later: 48588674 all moves confirmed: 91624136 percent of confirmed moves: 11.453017 current total energy: -861.304418 recalc. total energy: -861.304418 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 38886703 moves confirmed later: 43092059 all moves confirmed: 81978762 percent of confirmed moves: 10.247345 current total energy: -860.484993 recalc. total energy: -860.484993 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 39396316 moves confirmed later: 43695859 all moves confirmed: 83092175 percent of confirmed moves: 10.386522 current total energy: -808.628036 recalc. total energy: -808.628036 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 41363588 moves confirmed later: 46347888 all moves confirmed: 87711476 percent of confirmed moves: 10.963935 current total energy: -799.387928 recalc. total energy: -799.387928 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 50447940 moves confirmed later: 58131038 all moves confirmed: 108578978 percent of confirmed moves: 13.572372 current total energy: -704.382972 recalc. total energy: -704.382972 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 37777715 moves confirmed later: 41687218 all moves confirmed: 79464933 percent of confirmed moves: 9.933117 current total energy: -662.351871 recalc. total energy: -662.351871 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 34254539 moves confirmed later: 37161733 all moves confirmed: 71416272 percent of confirmed moves: 8.927034 current total energy: -643.284337 recalc. total energy: -643.284337 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 52892128 moves confirmed later: 61335903 all moves confirmed: 114228031 percent of confirmed moves: 14.278504 current total energy: -553.098933 recalc. total energy: -553.098933 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 64933432 moves confirmed later: 76897776 all moves confirmed: 141831208 percent of confirmed moves: 17.728901 current total energy: -264.177332 recalc. total energy: -264.177332 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 94282428 moves confirmed later: 114882806 all moves confirmed: 209165234 percent of confirmed moves: 26.145654 current total energy: -122.426453 recalc. total energy: -122.426453 out arg RESULTS//1/seq1-AF3-3354815d_01 Time of doing 8000000 iterations: 11423.722 seconds