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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/3SL_monomer-6b15eca0/inputs/struct.pdb number of recognized chains: 1 chain 'B' contains: 63 residues chain 'B' 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 B contains 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 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: 1 Temperature: 1.000000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 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: 1 Temperature: 1.050000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 370.828789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 370.828789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 370.828789 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -100.055 Base-Backbone interact. energy: 120.124 local terms energy: 301.941915 where: bonds (distance) C4'-P energy: 340.932 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: 28.131 flat angles P-C4'-P energy: 4.651 tors. eta vs tors. theta energy: -30.464 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -575.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263215 (E_RNA) where: Base-Base interactions energy: -364.125 where: short stacking energy: -193.271 Base-Backbone interact. energy: -0.092 local terms energy: -211.045888 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -569.387700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387700 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -174.278 Base-Backbone interact. energy: -1.384 local terms energy: -189.481246 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -39.989 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -552.584699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584699 (E_RNA) where: Base-Base interactions energy: -356.917 where: short stacking energy: -181.304 Base-Backbone interact. energy: -0.389 local terms energy: -195.278677 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -49.094 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -502.896717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.896717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.896717 (E_RNA) where: Base-Base interactions energy: -307.779 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.611 local terms energy: -194.507090 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -477.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.088056 (E_RNA) where: Base-Base interactions energy: -302.126 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.682 local terms energy: -174.280819 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -23.183 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -474.862429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.862429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.862429 (E_RNA) where: Base-Base interactions energy: -297.761 where: short stacking energy: -160.762 Base-Backbone interact. energy: 1.765 local terms energy: -178.866595 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -41.374 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -504.960172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.960172 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.605 local terms energy: -174.005174 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -35.535 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -483.532010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.532010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.532010 (E_RNA) where: Base-Base interactions energy: -321.185 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.786 local terms energy: -161.560866 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -458.685981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.685981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.685981 (E_RNA) where: Base-Base interactions energy: -309.267 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.461 local terms energy: -148.958347 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -398.043619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.043619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.043619 (E_RNA) where: Base-Base interactions energy: -245.940 where: short stacking energy: -110.138 Base-Backbone interact. energy: -1.247 local terms energy: -150.856996 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -21.950 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -615.210590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.210590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.210590 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -208.616 Base-Backbone interact. energy: -0.295 local terms energy: -219.790331 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -592.684464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.684464 (E_RNA) where: Base-Base interactions energy: -392.631 where: short stacking energy: -177.619 Base-Backbone interact. energy: -1.031 local terms energy: -199.022444 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -43.319 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -546.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895080 (E_RNA) where: Base-Base interactions energy: -354.050 where: short stacking energy: -161.181 Base-Backbone interact. energy: 1.116 local terms energy: -193.960750 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -33.688 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -493.961941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.961941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.961941 (E_RNA) where: Base-Base interactions energy: -308.660 where: short stacking energy: -138.728 Base-Backbone interact. energy: -0.854 local terms energy: -184.447166 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -519.898828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.898828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.898828 (E_RNA) where: Base-Base interactions energy: -345.417 where: short stacking energy: -147.897 Base-Backbone interact. energy: -0.654 local terms energy: -173.828163 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -32.723 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -566.049046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049046 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.354 local terms energy: -180.377555 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -457.797757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.797757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.797757 (E_RNA) where: Base-Base interactions energy: -284.933 where: short stacking energy: -131.792 Base-Backbone interact. energy: 0.028 local terms energy: -172.892057 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -481.729780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.729780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.729780 (E_RNA) where: Base-Base interactions energy: -334.446 where: short stacking energy: -138.215 Base-Backbone interact. energy: 0.127 local terms energy: -147.409987 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -510.672741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672741 (E_RNA) where: Base-Base interactions energy: -354.788 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.052 local terms energy: -155.832653 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -389.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.240831 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.523 local terms energy: -143.257035 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -651.979730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.979730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.979730 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -217.001 Base-Backbone interact. energy: 0.193 local terms energy: -218.038547 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -56.945 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -577.135539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135539 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -179.550 Base-Backbone interact. energy: 0.164 local terms energy: -203.110463 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -566.018753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018753 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -159.312 Base-Backbone interact. energy: 2.116 local terms energy: -198.879576 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -500.285050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.285050 (E_RNA) where: Base-Base interactions energy: -319.679 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.267 local terms energy: -180.339853 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -36.472 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -566.300661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300661 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -165.706 Base-Backbone interact. energy: 0.045 local terms energy: -190.444180 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -529.958688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.958688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.958688 (E_RNA) where: Base-Base interactions energy: -355.212 where: short stacking energy: -152.084 Base-Backbone interact. energy: -1.222 local terms energy: -173.524532 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -25.350 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -517.068661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.068661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.068661 (E_RNA) where: Base-Base interactions energy: -344.739 where: short stacking energy: -144.269 Base-Backbone interact. energy: -1.978 local terms energy: -170.352010 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -439.705197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.705197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.705197 (E_RNA) where: Base-Base interactions energy: -276.361 where: short stacking energy: -137.172 Base-Backbone interact. energy: 3.563 local terms energy: -166.907804 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -488.275137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.275137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.275137 (E_RNA) where: Base-Base interactions energy: -320.504 where: short stacking energy: -132.392 Base-Backbone interact. energy: -1.143 local terms energy: -166.628112 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -394.080087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.080087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.080087 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -109.559 Base-Backbone interact. energy: 6.234 local terms energy: -138.121461 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -14.354 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -648.493998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.493998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.493998 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -210.414 Base-Backbone interact. energy: -0.465 local terms energy: -210.967445 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -595.218992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218992 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -183.786 Base-Backbone interact. energy: -0.441 local terms energy: -208.164469 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -630.354412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.354412 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -178.512 Base-Backbone interact. energy: -0.186 local terms energy: -208.172095 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -49.372 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -604.575612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575612 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -188.323 Base-Backbone interact. energy: -0.289 local terms energy: -195.612657 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.893 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: 5 Temperature: 1.100000 Total energy: -503.163139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163139 (E_RNA) where: Base-Base interactions energy: -321.930 where: short stacking energy: -172.824 Base-Backbone interact. energy: -1.398 local terms energy: -179.835553 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -52.479 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -541.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.062200 (E_RNA) where: Base-Base interactions energy: -366.701 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.583 local terms energy: -173.778882 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -36.029 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -487.987213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.987213 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.151 local terms energy: -169.758791 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -34.543 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -487.283867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.283867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283867 (E_RNA) where: Base-Base interactions energy: -333.279 where: short stacking energy: -143.321 Base-Backbone interact. energy: 2.017 local terms energy: -156.022121 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -27.209 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -413.813822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.813822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.813822 (E_RNA) where: Base-Base interactions energy: -268.387 where: short stacking energy: -120.648 Base-Backbone interact. energy: 0.698 local terms energy: -146.125191 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -22.262 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -393.319823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.319823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.319823 (E_RNA) where: Base-Base interactions energy: -247.777 where: short stacking energy: -110.951 Base-Backbone interact. energy: 4.186 local terms energy: -149.728829 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -663.130190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.130190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.130190 (E_RNA) where: Base-Base interactions energy: -451.871 where: short stacking energy: -221.188 Base-Backbone interact. energy: 1.623 local terms energy: -212.882513 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -587.792726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792726 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -180.134 Base-Backbone interact. energy: -0.471 local terms energy: -206.485989 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -627.004956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.004956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.004956 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -176.459 Base-Backbone interact. energy: 2.175 local terms energy: -207.743035 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -47.586 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: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -595.345772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.345772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345772 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -191.910 Base-Backbone interact. energy: 0.054 local terms energy: -196.763050 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.824 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -536.121421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121421 (E_RNA) where: Base-Base interactions energy: -344.701 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.876 local terms energy: -190.543971 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -36.185 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -501.852302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.852302 (E_RNA) where: Base-Base interactions energy: -318.688 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.026 local terms energy: -183.138058 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -38.120 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: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -537.011915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.011915 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.515 local terms energy: -170.450266 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -479.509389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.509389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509389 (E_RNA) where: Base-Base interactions energy: -322.867 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.471 local terms energy: -156.171444 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -425.950150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.950150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.950150 (E_RNA) where: Base-Base interactions energy: -261.761 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.456 local terms energy: -163.733244 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -24.500 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -402.184300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.184300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.184300 (E_RNA) where: Base-Base interactions energy: -250.239 where: short stacking energy: -110.276 Base-Backbone interact. energy: 2.542 local terms energy: -154.487753 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -673.080487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.080487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.080487 (E_RNA) where: Base-Base interactions energy: -447.734 where: short stacking energy: -202.366 Base-Backbone interact. energy: -1.164 local terms energy: -224.181727 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -56.461 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -662.363680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.363680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.363680 (E_RNA) where: Base-Base interactions energy: -461.806 where: short stacking energy: -185.999 Base-Backbone interact. energy: -0.862 local terms energy: -199.695821 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -589.253181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253181 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -186.741 Base-Backbone interact. energy: -0.414 local terms energy: -208.088771 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -52.317 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -579.406654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406654 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -172.414 Base-Backbone interact. energy: 1.254 local terms energy: -188.763011 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -44.801 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: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -534.454353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.454353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.454353 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -166.086 Base-Backbone interact. energy: -2.543 local terms energy: -178.833861 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -502.774960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.774960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.774960 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.722 local terms energy: -177.372720 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -462.432665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.432665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.432665 (E_RNA) where: Base-Base interactions energy: -287.512 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.717 local terms energy: -174.203345 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -474.210847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.210847 (E_RNA) where: Base-Base interactions energy: -317.770 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.314 local terms energy: -156.127282 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -29.116 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -417.570370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.570370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.570370 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.634 local terms energy: -160.986493 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -415.191781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.191781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.191781 (E_RNA) where: Base-Base interactions energy: -258.490 where: short stacking energy: -111.401 Base-Backbone interact. energy: 1.022 local terms energy: -157.723748 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -27.942 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -670.224619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.224619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.224619 (E_RNA) where: Base-Base interactions energy: -450.106 where: short stacking energy: -208.729 Base-Backbone interact. energy: -1.237 local terms energy: -218.882032 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -30.460 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -660.965451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.965451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.965451 (E_RNA) where: Base-Base interactions energy: -463.713 where: short stacking energy: -182.406 Base-Backbone interact. energy: 0.410 local terms energy: -197.663019 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -44.279 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -588.962569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962569 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.841 local terms energy: -186.383646 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -39.041 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -579.011445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011445 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.209 local terms energy: -212.578772 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -41.405 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: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -530.353830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353830 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -153.227 Base-Backbone interact. energy: -1.626 local terms energy: -193.635049 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -40.943 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: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -536.390499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390499 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.366 local terms energy: -176.347488 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -35.865 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -491.262775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.262775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262775 (E_RNA) where: Base-Base interactions energy: -329.267 where: short stacking energy: -136.680 Base-Backbone interact. energy: 0.530 local terms energy: -162.525435 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -33.119 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -460.743410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.743410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.743410 (E_RNA) where: Base-Base interactions energy: -304.566 where: short stacking energy: -128.734 Base-Backbone interact. energy: 0.800 local terms energy: -156.977348 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -25.781 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -416.572517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.572517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.572517 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.334 local terms energy: -164.921852 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -29.045 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -400.238524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.238524 (E_RNA) where: Base-Base interactions energy: -247.989 where: short stacking energy: -107.722 Base-Backbone interact. energy: -0.454 local terms energy: -151.795278 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -26.329 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -671.694258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.694258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694258 (E_RNA) where: Base-Base interactions energy: -453.288 where: short stacking energy: -211.701 Base-Backbone interact. energy: -0.519 local terms energy: -217.887356 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -60.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -646.698098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.698098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.698098 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -184.890 Base-Backbone interact. energy: 0.545 local terms energy: -207.025044 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -615.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.172596 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -190.089 Base-Backbone interact. energy: -1.131 local terms energy: -201.909393 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -52.737 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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -565.479012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479012 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -152.522 Base-Backbone interact. energy: 0.773 local terms energy: -194.543454 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -520.231811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.231811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231811 (E_RNA) where: Base-Base interactions energy: -332.932 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.893 local terms energy: -186.407136 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -551.505999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.505999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505999 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.184 local terms energy: -177.387837 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -497.284638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.284638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.284638 (E_RNA) where: Base-Base interactions energy: -342.018 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.456 local terms energy: -154.810789 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -461.384480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.384480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.384480 (E_RNA) where: Base-Base interactions energy: -287.618 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.750 local terms energy: -173.015630 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -29.897 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -429.767190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.767190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.767190 (E_RNA) where: Base-Base interactions energy: -266.555 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.413 local terms energy: -162.798438 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -424.020116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.020116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.020116 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.256 local terms energy: -153.285368 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -639.810248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.810248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.810248 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -200.115 Base-Backbone interact. energy: -0.351 local terms energy: -202.898545 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -651.245303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.245303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.245303 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -212.128 Base-Backbone interact. energy: -0.188 local terms energy: -218.069343 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -62.265 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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -601.092423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092423 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -169.349 Base-Backbone interact. energy: -1.075 local terms energy: -212.676248 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -44.824 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -566.251154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251154 (E_RNA) where: Base-Base interactions energy: -377.024 where: short stacking energy: -179.501 Base-Backbone interact. energy: -0.803 local terms energy: -188.424454 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -524.442399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.442399 (E_RNA) where: Base-Base interactions energy: -338.796 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.499 local terms energy: -185.147390 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -554.279689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.279689 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -156.310 Base-Backbone interact. energy: 1.870 local terms energy: -173.798998 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -40.746 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -509.529321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.529321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.529321 (E_RNA) where: Base-Base interactions energy: -334.017 where: short stacking energy: -163.442 Base-Backbone interact. energy: 1.077 local terms energy: -176.589129 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -432.416069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.416069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.416069 (E_RNA) where: Base-Base interactions energy: -270.116 where: short stacking energy: -121.647 Base-Backbone interact. energy: 0.644 local terms energy: -162.944257 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -29.246 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -427.834746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.834746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.834746 (E_RNA) where: Base-Base interactions energy: -280.736 where: short stacking energy: -123.735 Base-Backbone interact. energy: -1.345 local terms energy: -145.753901 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -407.810008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.810008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.810008 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -114.758 Base-Backbone interact. energy: 2.422 local terms energy: -144.094098 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -654.254814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.254814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.254814 (E_RNA) where: Base-Base interactions energy: -448.075 where: short stacking energy: -199.465 Base-Backbone interact. energy: -0.944 local terms energy: -205.236218 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -55.337 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -680.689389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.689389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.689389 (E_RNA) where: Base-Base interactions energy: -451.658 where: short stacking energy: -207.544 Base-Backbone interact. energy: 0.234 local terms energy: -229.265927 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -634.920339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.920339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.920339 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -187.687 Base-Backbone interact. energy: -1.059 local terms energy: -203.360274 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -48.738 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -563.020505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020505 (E_RNA) where: Base-Base interactions energy: -375.929 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.514 local terms energy: -186.577490 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -546.933588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.933588 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.220 local terms energy: -190.020519 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -573.694760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694760 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -172.308 Base-Backbone interact. energy: -1.282 local terms energy: -195.242637 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -510.503531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.503531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.503531 (E_RNA) where: Base-Base interactions energy: -329.268 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.174 local terms energy: -181.060763 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -33.890 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -437.084412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.084412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.084412 (E_RNA) where: Base-Base interactions energy: -270.168 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.840 local terms energy: -166.076432 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -32.333 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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -435.635364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.635364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.635364 (E_RNA) where: Base-Base interactions energy: -282.249 where: short stacking energy: -127.708 Base-Backbone interact. energy: -0.461 local terms energy: -152.925158 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -20.195 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -421.141192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.141192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.141192 (E_RNA) where: Base-Base interactions energy: -273.347 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.628 local terms energy: -147.166148 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -26.559 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -695.982059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.982059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.982059 (E_RNA) where: Base-Base interactions energy: -468.888 where: short stacking energy: -215.119 Base-Backbone interact. energy: -0.693 local terms energy: -226.400922 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -54.708 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -666.932368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.932368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.932368 (E_RNA) where: Base-Base interactions energy: -474.140 where: short stacking energy: -194.886 Base-Backbone interact. energy: -1.414 local terms energy: -191.379005 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -49.089 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -643.598347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.598347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.598347 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -190.918 Base-Backbone interact. energy: -0.943 local terms energy: -207.855335 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -584.563870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563870 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -181.851 Base-Backbone interact. energy: -1.279 local terms energy: -199.293212 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -536.196356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196356 (E_RNA) where: Base-Base interactions energy: -356.050 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.156 local terms energy: -179.989897 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -43.213 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -580.432654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432654 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -173.356 Base-Backbone interact. energy: -0.160 local terms energy: -198.955842 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -47.873 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -508.676716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676716 (E_RNA) where: Base-Base interactions energy: -335.931 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.182 local terms energy: -172.563689 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -456.511049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.511049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511049 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.344 local terms energy: -163.762057 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -35.581 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -495.959723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.959723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.959723 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -144.861 Base-Backbone interact. energy: -1.683 local terms energy: -149.813280 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -406.944858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.944858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.944858 (E_RNA) where: Base-Base interactions energy: -254.178 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.467 local terms energy: -152.299609 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -695.153892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.153892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.153892 (E_RNA) where: Base-Base interactions energy: -467.354 where: short stacking energy: -213.570 Base-Backbone interact. energy: 0.705 local terms energy: -228.505048 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -668.893302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.893302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.893302 (E_RNA) where: Base-Base interactions energy: -458.809 where: short stacking energy: -186.954 Base-Backbone interact. energy: -0.726 local terms energy: -209.358349 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -648.957131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.957131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.957131 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -194.186 Base-Backbone interact. energy: 1.828 local terms energy: -202.652628 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -57.053 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -575.991945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991945 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.145 local terms energy: -184.238452 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -565.647953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647953 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -177.746 Base-Backbone interact. energy: -0.780 local terms energy: -199.563426 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.446 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -558.705055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705055 (E_RNA) where: Base-Base interactions energy: -379.523 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.273 local terms energy: -178.908449 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -519.763226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.763226 (E_RNA) where: Base-Base interactions energy: -349.607 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.231 local terms energy: -169.925178 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -455.649207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.649207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.649207 (E_RNA) where: Base-Base interactions energy: -300.516 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.414 local terms energy: -154.718976 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -466.035377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.035377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035377 (E_RNA) where: Base-Base interactions energy: -292.093 where: short stacking energy: -134.747 Base-Backbone interact. energy: -1.095 local terms energy: -172.847461 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -410.604336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.604336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.604336 (E_RNA) where: Base-Base interactions energy: -272.543 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.625 local terms energy: -137.435931 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -700.988789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.988789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.988789 (E_RNA) where: Base-Base interactions energy: -481.894 where: short stacking energy: -219.482 Base-Backbone interact. energy: 1.450 local terms energy: -220.544943 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -58.923 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -669.157018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.157018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.157018 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -197.471 Base-Backbone interact. energy: -0.649 local terms energy: -215.653151 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -53.391 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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -642.559073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.559073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.559073 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -197.643 Base-Backbone interact. energy: 1.072 local terms energy: -194.518657 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -53.084 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -589.638827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638827 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.866 local terms energy: -190.257102 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -44.886 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: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -597.949027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.949027 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -187.631 Base-Backbone interact. energy: -0.522 local terms energy: -196.957228 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -32.064 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -532.158095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.158095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.158095 (E_RNA) where: Base-Base interactions energy: -359.620 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.023 local terms energy: -172.514815 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -39.896 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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -491.737667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.737667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.737667 (E_RNA) where: Base-Base interactions energy: -327.769 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.957 local terms energy: -163.011981 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.196 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -442.485926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.485926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.485926 (E_RNA) where: Base-Base interactions energy: -281.625 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.630 local terms energy: -160.230906 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -35.560 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -462.138783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.138783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.138783 (E_RNA) where: Base-Base interactions energy: -298.090 where: short stacking energy: -137.887 Base-Backbone interact. energy: 0.253 local terms energy: -164.301515 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -34.989 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: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -335.866731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.866731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.866731 (E_RNA) where: Base-Base interactions energy: -189.305 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.492 local terms energy: -146.069266 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -721.494614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.494614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.494614 (E_RNA) where: Base-Base interactions energy: -493.862 where: short stacking energy: -230.426 Base-Backbone interact. energy: 1.101 local terms energy: -228.734257 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -68.149 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -684.015982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.015982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.015982 (E_RNA) where: Base-Base interactions energy: -472.101 where: short stacking energy: -203.922 Base-Backbone interact. energy: -0.511 local terms energy: -211.404059 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -56.578 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -658.626483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.626483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.626483 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -191.587 Base-Backbone interact. energy: 1.318 local terms energy: -224.912580 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -56.372 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -584.328009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328009 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -171.518 Base-Backbone interact. energy: -1.552 local terms energy: -191.374892 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -596.963359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963359 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.056 local terms energy: -200.819200 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -542.897851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897851 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.960 local terms energy: -185.835441 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -49.610 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -494.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.046655 (E_RNA) where: Base-Base interactions energy: -321.363 where: short stacking energy: -142.326 Base-Backbone interact. energy: 1.163 local terms energy: -173.847003 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -36.012 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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -487.181029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.181029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.181029 (E_RNA) where: Base-Base interactions energy: -316.214 where: short stacking energy: -142.871 Base-Backbone interact. energy: -1.356 local terms energy: -169.610851 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -33.220 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -435.586304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.586304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.586304 (E_RNA) where: Base-Base interactions energy: -286.669 where: short stacking energy: -135.170 Base-Backbone interact. energy: 2.168 local terms energy: -151.085216 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -361.304037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.304037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.304037 (E_RNA) where: Base-Base interactions energy: -214.944 where: short stacking energy: -96.514 Base-Backbone interact. energy: 0.205 local terms energy: -146.564814 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -723.180218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.180218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.180218 (E_RNA) where: Base-Base interactions energy: -494.694 where: short stacking energy: -225.199 Base-Backbone interact. energy: -0.251 local terms energy: -228.235350 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -36.538 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -676.290189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.290189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.290189 (E_RNA) where: Base-Base interactions energy: -474.916 where: short stacking energy: -201.339 Base-Backbone interact. energy: -0.129 local terms energy: -201.244799 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -50.817 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -650.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.442314 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -187.947 Base-Backbone interact. energy: 0.621 local terms energy: -202.903026 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -51.416 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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -591.965580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965580 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -185.377 Base-Backbone interact. energy: -0.330 local terms energy: -181.580789 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -44.119 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: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -590.223974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223974 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -188.302 Base-Backbone interact. energy: -0.764 local terms energy: -180.501844 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -50.631 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -540.218764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218764 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.218 local terms energy: -182.295692 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -37.228 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -524.825924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825924 (E_RNA) where: Base-Base interactions energy: -350.635 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.404 local terms energy: -173.787346 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -33.854 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -500.728137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.728137 (E_RNA) where: Base-Base interactions energy: -344.279 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.701 local terms energy: -155.748577 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -423.699347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.699347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.699347 (E_RNA) where: Base-Base interactions energy: -272.939 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.285 local terms energy: -150.476126 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -399.878296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.878296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.878296 (E_RNA) where: Base-Base interactions energy: -258.214 where: short stacking energy: -113.202 Base-Backbone interact. energy: 1.186 local terms energy: -142.849968 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.417 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: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -711.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.332189 (E_RNA) where: Base-Base interactions energy: -490.808 where: short stacking energy: -223.830 Base-Backbone interact. energy: 2.302 local terms energy: -222.825744 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -680.677813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.677813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.677813 (E_RNA) where: Base-Base interactions energy: -462.446 where: short stacking energy: -211.100 Base-Backbone interact. energy: -0.613 local terms energy: -217.618288 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -658.586844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.586844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.586844 (E_RNA) where: Base-Base interactions energy: -454.753 where: short stacking energy: -196.531 Base-Backbone interact. energy: -0.380 local terms energy: -203.453654 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -51.696 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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -601.981974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.981974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981974 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -189.357 Base-Backbone interact. energy: 1.858 local terms energy: -199.481251 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -586.767744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767744 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.520 local terms energy: -205.649462 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -561.625658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625658 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.070 local terms energy: -194.683721 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -40.383 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -507.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.208749 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -156.928 Base-Backbone interact. energy: -1.211 local terms energy: -169.528187 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.991 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -495.424725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.424725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.424725 (E_RNA) where: Base-Base interactions energy: -339.339 where: short stacking energy: -159.257 Base-Backbone interact. energy: 3.799 local terms energy: -159.884655 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -402.017517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.017517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.017517 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -119.754 Base-Backbone interact. energy: 0.636 local terms energy: -145.061407 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -21.238 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: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -401.976382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.976382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.976382 (E_RNA) where: Base-Base interactions energy: -256.353 where: short stacking energy: -110.911 Base-Backbone interact. energy: 2.310 local terms energy: -147.933901 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -20.663 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: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -718.156797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.156797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.156797 (E_RNA) where: Base-Base interactions energy: -490.659 where: short stacking energy: -227.229 Base-Backbone interact. energy: -0.404 local terms energy: -227.094137 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -60.060 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -666.520156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.520156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.520156 (E_RNA) where: Base-Base interactions energy: -454.811 where: short stacking energy: -202.036 Base-Backbone interact. energy: 0.210 local terms energy: -211.918766 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -652.384287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.384287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.384287 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -211.016 Base-Backbone interact. energy: -0.446 local terms energy: -212.213250 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -62.814 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -661.895782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.895782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.895782 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -196.265 Base-Backbone interact. energy: -0.998 local terms energy: -217.016808 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -31.863 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -588.478038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478038 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -192.711 Base-Backbone interact. energy: -0.329 local terms energy: -192.137592 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -52.397 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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -558.544246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544246 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -169.825 Base-Backbone interact. energy: -1.542 local terms energy: -183.693000 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -503.419766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.419766 (E_RNA) where: Base-Base interactions energy: -331.584 where: short stacking energy: -136.707 Base-Backbone interact. energy: -1.168 local terms energy: -170.667466 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -34.180 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: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -491.411157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.411157 (E_RNA) where: Base-Base interactions energy: -338.288 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.244 local terms energy: -152.878858 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -417.507406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.507406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.507406 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -122.023 Base-Backbone interact. energy: -1.542 local terms energy: -154.554037 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -428.729827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.729827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.729827 (E_RNA) where: Base-Base interactions energy: -264.745 where: short stacking energy: -134.709 Base-Backbone interact. energy: -1.630 local terms energy: -162.354280 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -35.992 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: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -716.547303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.547303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.547303 (E_RNA) where: Base-Base interactions energy: -493.865 where: short stacking energy: -231.865 Base-Backbone interact. energy: -1.953 local terms energy: -220.729274 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -37.211 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -652.705163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.705163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.705163 (E_RNA) where: Base-Base interactions energy: -451.534 where: short stacking energy: -187.384 Base-Backbone interact. energy: -0.948 local terms energy: -200.222788 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -663.988886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.988886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.988886 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -218.025 Base-Backbone interact. energy: -0.476 local terms energy: -225.220247 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -68.594 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -642.132985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.132985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.132985 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -184.525 Base-Backbone interact. energy: -0.377 local terms energy: -200.031144 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -589.181599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.181599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181599 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.102 local terms energy: -188.846565 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -43.943 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -556.154673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.154673 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.797 local terms energy: -172.860932 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -504.901968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.901968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.901968 (E_RNA) where: Base-Base interactions energy: -340.619 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.226 local terms energy: -164.057280 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -476.346140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.346140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.346140 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.578 local terms energy: -161.377488 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -429.137022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.137022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.137022 (E_RNA) where: Base-Base interactions energy: -277.917 where: short stacking energy: -129.978 Base-Backbone interact. energy: 2.109 local terms energy: -153.328691 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -409.527455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.527455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.527455 (E_RNA) where: Base-Base interactions energy: -270.508 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.435 local terms energy: -138.584657 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -17.060 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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -683.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.927333 (E_RNA) where: Base-Base interactions energy: -468.258 where: short stacking energy: -212.709 Base-Backbone interact. energy: 0.221 local terms energy: -215.890086 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -707.104903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.104903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.104903 (E_RNA) where: Base-Base interactions energy: -482.264 where: short stacking energy: -215.471 Base-Backbone interact. energy: -0.507 local terms energy: -224.334079 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -65.437 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: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -670.124089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.124089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.124089 (E_RNA) where: Base-Base interactions energy: -449.706 where: short stacking energy: -226.286 Base-Backbone interact. energy: -1.366 local terms energy: -219.051322 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -60.553 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -646.820792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.820792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.820792 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -175.703 Base-Backbone interact. energy: -1.196 local terms energy: -204.580805 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -601.614383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614383 (E_RNA) where: Base-Base interactions energy: -405.469 where: short stacking energy: -180.776 Base-Backbone interact. energy: -1.048 local terms energy: -195.097224 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -46.358 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -558.549974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549974 (E_RNA) where: Base-Base interactions energy: -361.576 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.982 local terms energy: -195.992003 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -39.621 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -512.058164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.058164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058164 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -153.099 Base-Backbone interact. energy: 1.396 local terms energy: -172.843696 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -36.062 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -477.603204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.603204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.603204 (E_RNA) where: Base-Base interactions energy: -317.923 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.950 local terms energy: -158.730205 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -22.442 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -441.323636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.323636 (E_RNA) where: Base-Base interactions energy: -294.972 where: short stacking energy: -133.870 Base-Backbone interact. energy: -2.073 local terms energy: -144.278056 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -403.707493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.707493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.707493 (E_RNA) where: Base-Base interactions energy: -262.819 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.356 local terms energy: -140.532645 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -684.358081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.358081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.358081 (E_RNA) where: Base-Base interactions energy: -463.449 where: short stacking energy: -196.291 Base-Backbone interact. energy: 1.258 local terms energy: -222.167504 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -53.061 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -710.204985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.204985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.204985 (E_RNA) where: Base-Base interactions energy: -487.323 where: short stacking energy: -227.119 Base-Backbone interact. energy: -0.245 local terms energy: -222.636906 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -57.863 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -662.958139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.958139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.958139 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -221.693 Base-Backbone interact. energy: -0.101 local terms energy: -224.120250 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -643.709264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.709264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.709264 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -197.512 Base-Backbone interact. energy: -1.652 local terms energy: -206.309221 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -635.606774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.606774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.606774 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.683 local terms energy: -196.238019 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -49.950 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -539.821613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821613 (E_RNA) where: Base-Base interactions energy: -354.647 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.572 local terms energy: -184.602160 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -43.740 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -539.955311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955311 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -172.943 Base-Backbone interact. energy: 1.876 local terms energy: -180.434216 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -508.557695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.557695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.557695 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -152.696 Base-Backbone interact. energy: -1.018 local terms energy: -175.124650 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -405.797879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797879 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -126.995 Base-Backbone interact. energy: -1.103 local terms energy: -159.833713 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -21.732 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: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -423.827965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.827965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.827965 (E_RNA) where: Base-Base interactions energy: -271.184 where: short stacking energy: -125.764 Base-Backbone interact. energy: 0.007 local terms energy: -152.651594 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -29.228 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -694.504957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.504957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.504957 (E_RNA) where: Base-Base interactions energy: -472.001 where: short stacking energy: -215.313 Base-Backbone interact. energy: -0.835 local terms energy: -221.669556 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -63.150 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -689.190160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.190160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.190160 (E_RNA) where: Base-Base interactions energy: -469.096 where: short stacking energy: -220.278 Base-Backbone interact. energy: -1.123 local terms energy: -218.971531 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -647.050801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.050801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.050801 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -198.900 Base-Backbone interact. energy: -0.324 local terms energy: -214.960210 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -644.690031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.690031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.690031 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -208.881 Base-Backbone interact. energy: -0.168 local terms energy: -212.686031 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -55.159 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -675.640334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.640334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.640334 (E_RNA) where: Base-Base interactions energy: -466.770 where: short stacking energy: -211.002 Base-Backbone interact. energy: -1.533 local terms energy: -207.337020 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -517.344719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344719 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -150.554 Base-Backbone interact. energy: 0.809 local terms energy: -175.441300 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -36.262 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -510.028210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.028210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.028210 (E_RNA) where: Base-Base interactions energy: -348.525 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.246 local terms energy: -161.256840 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -530.473077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.473077 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.096 local terms energy: -165.933236 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -47.041 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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -416.510894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.510894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.510894 (E_RNA) where: Base-Base interactions energy: -262.472 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.119 local terms energy: -153.920130 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -18.745 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -380.794313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.794313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.794313 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.746 local terms energy: -150.077566 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -676.596104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.596104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.596104 (E_RNA) where: Base-Base interactions energy: -448.148 where: short stacking energy: -210.314 Base-Backbone interact. energy: -2.007 local terms energy: -226.441827 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -32.714 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -703.259183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.259183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.259183 (E_RNA) where: Base-Base interactions energy: -478.855 where: short stacking energy: -216.820 Base-Backbone interact. energy: -1.879 local terms energy: -222.524908 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -65.334 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -676.360180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.360180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.360180 (E_RNA) where: Base-Base interactions energy: -462.704 where: short stacking energy: -204.418 Base-Backbone interact. energy: -2.589 local terms energy: -211.067927 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -56.106 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -697.186454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.186454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186454 (E_RNA) where: Base-Base interactions energy: -471.990 where: short stacking energy: -214.455 Base-Backbone interact. energy: -0.611 local terms energy: -224.585525 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -610.993452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993452 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -194.695 Base-Backbone interact. energy: 1.249 local terms energy: -189.286081 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -545.439310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.439310 (E_RNA) where: Base-Base interactions energy: -361.442 where: short stacking energy: -145.012 Base-Backbone interact. energy: 2.165 local terms energy: -186.162378 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -497.838504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.838504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.838504 (E_RNA) where: Base-Base interactions energy: -335.706 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.834 local terms energy: -161.298430 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -26.892 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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -512.538123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.538123 (E_RNA) where: Base-Base interactions energy: -354.797 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.197 local terms energy: -157.544304 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -32.417 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: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -397.562427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.562427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.562427 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.771 local terms energy: -133.664956 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -18.075 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -388.215342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.215342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.215342 (E_RNA) where: Base-Base interactions energy: -252.556 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.566 local terms energy: -135.093783 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -24.323 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -732.814314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.814314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.814314 (E_RNA) where: Base-Base interactions energy: -493.559 where: short stacking energy: -230.825 Base-Backbone interact. energy: -0.099 local terms energy: -239.157033 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -67.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -657.877124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.877124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.877124 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -212.314 Base-Backbone interact. energy: -0.012 local terms energy: -214.282669 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -716.982590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.982590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.982590 (E_RNA) where: Base-Base interactions energy: -486.635 where: short stacking energy: -231.082 Base-Backbone interact. energy: -0.022 local terms energy: -230.325816 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -667.209319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.209319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.209319 (E_RNA) where: Base-Base interactions energy: -467.136 where: short stacking energy: -211.673 Base-Backbone interact. energy: -0.427 local terms energy: -199.645569 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -54.526 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -611.841753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.841753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841753 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -190.743 Base-Backbone interact. energy: -0.849 local terms energy: -178.617360 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -516.812275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.812275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.812275 (E_RNA) where: Base-Base interactions energy: -344.265 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.448 local terms energy: -172.099100 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -41.544 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: 24 Temperature: 1.200000 Total energy: -524.511512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511512 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -162.353 Base-Backbone interact. energy: 0.926 local terms energy: -178.905484 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -502.536388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.536388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.536388 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.430 local terms energy: -169.853351 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -427.866658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.866658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.866658 (E_RNA) where: Base-Base interactions energy: -258.135 where: short stacking energy: -123.222 Base-Backbone interact. energy: 0.986 local terms energy: -170.717835 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -417.546351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.546351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.546351 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -116.451 Base-Backbone interact. energy: -1.290 local terms energy: -140.640677 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -14.914 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: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -719.180556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.180556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.180556 (E_RNA) where: Base-Base interactions energy: -481.963 where: short stacking energy: -223.856 Base-Backbone interact. energy: -1.039 local terms energy: -236.178018 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -717.952177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.952177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.952177 (E_RNA) where: Base-Base interactions energy: -487.904 where: short stacking energy: -229.859 Base-Backbone interact. energy: -0.049 local terms energy: -229.999835 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -40.625 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: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -651.059358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.059358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.059358 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -206.518 Base-Backbone interact. energy: -0.108 local terms energy: -213.292615 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -57.305 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -617.138032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.138032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.138032 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -188.210 Base-Backbone interact. energy: 0.187 local terms energy: -213.298126 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -657.529418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.529418 (E_RNA) where: Base-Base interactions energy: -462.753 where: short stacking energy: -202.988 Base-Backbone interact. energy: 1.189 local terms energy: -195.965133 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -527.698932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698932 (E_RNA) where: Base-Base interactions energy: -342.968 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.782 local terms energy: -183.949675 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -512.633733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.633733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.633733 (E_RNA) where: Base-Base interactions energy: -341.555 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.355 local terms energy: -170.724201 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -491.950642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950642 (E_RNA) where: Base-Base interactions energy: -327.250 where: short stacking energy: -140.450 Base-Backbone interact. energy: 2.045 local terms energy: -166.745644 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -428.569392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.569392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.569392 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -134.244 Base-Backbone interact. energy: 1.989 local terms energy: -163.133432 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -26.730 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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -420.583819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.583819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.583819 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.597 local terms energy: -162.056158 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -21.913 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -741.918534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.918534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.918534 (E_RNA) where: Base-Base interactions energy: -514.181 where: short stacking energy: -244.859 Base-Backbone interact. energy: -0.107 local terms energy: -227.630373 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -720.166357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.166357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.166357 (E_RNA) where: Base-Base interactions energy: -486.645 where: short stacking energy: -226.374 Base-Backbone interact. energy: -0.374 local terms energy: -233.146471 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -68.016 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -628.318851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.318851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.318851 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -186.431 Base-Backbone interact. energy: 2.297 local terms energy: -210.347436 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -49.163 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -634.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.989945 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -199.500 Base-Backbone interact. energy: -0.320 local terms energy: -210.036386 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -642.494788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.494788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.494788 (E_RNA) where: Base-Base interactions energy: -455.298 where: short stacking energy: -209.061 Base-Backbone interact. energy: -0.320 local terms energy: -186.876991 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -537.101462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.101462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101462 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -165.245 Base-Backbone interact. energy: 1.110 local terms energy: -187.584786 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -41.962 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -493.555052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.555052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.555052 (E_RNA) where: Base-Base interactions energy: -317.242 where: short stacking energy: -143.649 Base-Backbone interact. energy: 0.628 local terms energy: -176.941307 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -28.665 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -521.258456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258456 (E_RNA) where: Base-Base interactions energy: -344.060 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.089 local terms energy: -177.109613 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -439.652173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.652173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.652173 (E_RNA) where: Base-Base interactions energy: -280.650 where: short stacking energy: -134.681 Base-Backbone interact. energy: 2.075 local terms energy: -161.076316 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -418.097740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.097740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.097740 (E_RNA) where: Base-Base interactions energy: -269.083 where: short stacking energy: -114.418 Base-Backbone interact. energy: -1.309 local terms energy: -147.704917 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -717.002533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.002533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.002533 (E_RNA) where: Base-Base interactions energy: -494.501 where: short stacking energy: -242.668 Base-Backbone interact. energy: -0.569 local terms energy: -221.933136 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -72.181 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -705.581549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.581549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.581549 (E_RNA) where: Base-Base interactions energy: -484.586 where: short stacking energy: -214.651 Base-Backbone interact. energy: -1.053 local terms energy: -219.942906 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -638.122452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.122452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.122452 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -194.007 Base-Backbone interact. energy: 0.770 local terms energy: -213.079184 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -54.457 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -668.451788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.451788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.451788 (E_RNA) where: Base-Base interactions energy: -449.094 where: short stacking energy: -200.064 Base-Backbone interact. energy: 0.862 local terms energy: -220.219832 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -613.734939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.734939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.734939 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -195.567 Base-Backbone interact. energy: -0.558 local terms energy: -203.172973 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -538.437327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.437327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.437327 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -163.455 Base-Backbone interact. energy: 0.182 local terms energy: -170.486204 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -508.330466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.330466 (E_RNA) where: Base-Base interactions energy: -341.065 where: short stacking energy: -155.916 Base-Backbone interact. energy: -1.301 local terms energy: -165.964262 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -503.281403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.281403 (E_RNA) where: Base-Base interactions energy: -330.878 where: short stacking energy: -132.892 Base-Backbone interact. energy: 6.088 local terms energy: -178.491632 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -34.957 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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -454.637734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.637734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.637734 (E_RNA) where: Base-Base interactions energy: -289.632 where: short stacking energy: -140.483 Base-Backbone interact. energy: 1.655 local terms energy: -166.661154 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -34.202 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -411.739522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.739522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.739522 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -116.430 Base-Backbone interact. energy: -1.534 local terms energy: -151.134547 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -22.148 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -713.263632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.263632 (E_RNA) where: Base-Base interactions energy: -479.484 where: short stacking energy: -213.666 Base-Backbone interact. energy: -0.683 local terms energy: -233.097104 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -62.410 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -708.012511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.012511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.012511 (E_RNA) where: Base-Base interactions energy: -486.704 where: short stacking energy: -231.719 Base-Backbone interact. energy: -0.687 local terms energy: -220.621169 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -68.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -682.283582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.283582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.283582 (E_RNA) where: Base-Base interactions energy: -459.184 where: short stacking energy: -209.275 Base-Backbone interact. energy: -0.963 local terms energy: -222.136366 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -59.510 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -621.208420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.208420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.208420 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -183.397 Base-Backbone interact. energy: -0.181 local terms energy: -214.544770 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -633.717198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.717198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.717198 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -207.995 Base-Backbone interact. energy: -0.601 local terms energy: -193.757313 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -541.889241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889241 (E_RNA) where: Base-Base interactions energy: -352.011 where: short stacking energy: -177.570 Base-Backbone interact. energy: 0.066 local terms energy: -189.943929 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.087 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: 28 Temperature: 1.200000 Total energy: -530.090074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.090074 (E_RNA) where: Base-Base interactions energy: -360.797 where: short stacking energy: -139.486 Base-Backbone interact. energy: -1.142 local terms energy: -168.151338 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -509.046712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046712 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.512 local terms energy: -175.206780 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -35.564 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -437.995753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.995753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995753 (E_RNA) where: Base-Base interactions energy: -276.268 where: short stacking energy: -123.107 Base-Backbone interact. energy: 0.811 local terms energy: -162.538751 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -28.497 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -423.547941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.547941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.547941 (E_RNA) where: Base-Base interactions energy: -267.291 where: short stacking energy: -126.858 Base-Backbone interact. energy: 0.419 local terms energy: -156.675750 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -29.616 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -732.047532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.047532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.047532 (E_RNA) where: Base-Base interactions energy: -490.369 where: short stacking energy: -231.949 Base-Backbone interact. energy: -0.023 local terms energy: -241.655521 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -72.543 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -696.238879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.238879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.238879 (E_RNA) where: Base-Base interactions energy: -474.754 where: short stacking energy: -218.326 Base-Backbone interact. energy: -0.054 local terms energy: -221.430783 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -699.912151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.912151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.912151 (E_RNA) where: Base-Base interactions energy: -484.917 where: short stacking energy: -228.669 Base-Backbone interact. energy: 0.264 local terms energy: -215.259300 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -61.388 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -655.357273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.357273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.357273 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -208.815 Base-Backbone interact. energy: -0.023 local terms energy: -215.660837 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -63.930 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -578.868946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.868946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868946 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -167.251 Base-Backbone interact. energy: -2.009 local terms energy: -178.635880 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -42.599 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: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -538.091329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.091329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091329 (E_RNA) where: Base-Base interactions energy: -366.567 where: short stacking energy: -165.080 Base-Backbone interact. energy: -1.907 local terms energy: -169.617442 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -43.333 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -529.034242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.034242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034242 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.294 local terms energy: -173.688819 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -34.227 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: 29 Temperature: 1.250000 Total energy: -479.806667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.806667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.806667 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -145.344 Base-Backbone interact. energy: 0.030 local terms energy: -157.159423 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -34.820 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: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -431.444625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.444625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.444625 (E_RNA) where: Base-Base interactions energy: -268.900 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.078 local terms energy: -162.467069 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -33.745 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -391.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701369 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.188 local terms energy: -139.075102 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -741.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.623222 (E_RNA) where: Base-Base interactions energy: -506.392 where: short stacking energy: -247.044 Base-Backbone interact. energy: -0.248 local terms energy: -234.982979 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -66.561 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -721.752994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.752994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.752994 (E_RNA) where: Base-Base interactions energy: -492.855 where: short stacking energy: -224.554 Base-Backbone interact. energy: -0.876 local terms energy: -228.021894 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -65.274 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -710.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.979518 (E_RNA) where: Base-Base interactions energy: -485.054 where: short stacking energy: -225.059 Base-Backbone interact. energy: -0.650 local terms energy: -225.275158 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -35.712 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: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -636.273199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.273199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.273199 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -204.591 Base-Backbone interact. energy: 1.501 local terms energy: -211.488520 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -584.276852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276852 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -171.082 Base-Backbone interact. energy: 0.987 local terms energy: -181.054472 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -46.389 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: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -572.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457254 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -162.579 Base-Backbone interact. energy: 0.435 local terms energy: -190.047587 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -496.941090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.941090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.941090 (E_RNA) where: Base-Base interactions energy: -331.577 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.602 local terms energy: -164.762537 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -34.813 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -501.806937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.806937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.806937 (E_RNA) where: Base-Base interactions energy: -328.648 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.100 local terms energy: -173.058528 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -32.244 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -410.646458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.646458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.646458 (E_RNA) where: Base-Base interactions energy: -263.097 where: short stacking energy: -123.450 Base-Backbone interact. energy: 0.962 local terms energy: -148.511454 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -24.964 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -425.255790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.255790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.255790 (E_RNA) where: Base-Base interactions energy: -264.484 where: short stacking energy: -127.497 Base-Backbone interact. energy: 1.307 local terms energy: -162.078817 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -734.919853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.919853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.919853 (E_RNA) where: Base-Base interactions energy: -483.659 where: short stacking energy: -228.580 Base-Backbone interact. energy: 0.479 local terms energy: -251.740146 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -69.760 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -717.696026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.696026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.696026 (E_RNA) where: Base-Base interactions energy: -488.033 where: short stacking energy: -232.494 Base-Backbone interact. energy: -0.298 local terms energy: -229.365038 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -65.245 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -682.631718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.631718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.631718 (E_RNA) where: Base-Base interactions energy: -452.530 where: short stacking energy: -212.404 Base-Backbone interact. energy: -0.628 local terms energy: -229.473260 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -61.441 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -620.987313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.987313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.987313 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -194.882 Base-Backbone interact. energy: 1.106 local terms energy: -205.858644 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -53.612 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -610.193095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.193095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193095 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.434 local terms energy: -197.636445 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -545.710706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.710706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710706 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.458 local terms energy: -168.569239 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -521.748702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748702 (E_RNA) where: Base-Base interactions energy: -345.480 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.885 local terms energy: -175.384351 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -41.802 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -483.968845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.968845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.968845 (E_RNA) where: Base-Base interactions energy: -344.203 where: short stacking energy: -146.863 Base-Backbone interact. energy: 2.539 local terms energy: -142.304942 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -448.069113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.069113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.069113 (E_RNA) where: Base-Base interactions energy: -287.983 where: short stacking energy: -134.582 Base-Backbone interact. energy: 1.776 local terms energy: -161.862252 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -424.179176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.179176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.179176 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -127.530 Base-Backbone interact. energy: -0.050 local terms energy: -146.809802 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -729.407904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.407904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.407904 (E_RNA) where: Base-Base interactions energy: -499.284 where: short stacking energy: -231.757 Base-Backbone interact. energy: -0.629 local terms energy: -229.495418 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -708.908213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.908213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.908213 (E_RNA) where: Base-Base interactions energy: -476.347 where: short stacking energy: -221.168 Base-Backbone interact. energy: -0.053 local terms energy: -232.507351 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -66.090 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -688.745927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.745927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.745927 (E_RNA) where: Base-Base interactions energy: -477.394 where: short stacking energy: -227.090 Base-Backbone interact. energy: -0.828 local terms energy: -210.524293 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -624.047564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.047564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.047564 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -188.069 Base-Backbone interact. energy: -0.415 local terms energy: -204.786998 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -48.546 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -635.600382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.600382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.600382 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -197.769 Base-Backbone interact. energy: 0.601 local terms energy: -215.498628 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -55.439 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -562.886989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886989 (E_RNA) where: Base-Base interactions energy: -374.681 where: short stacking energy: -157.946 Base-Backbone interact. energy: 0.449 local terms energy: -188.654658 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -534.864806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.864806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.864806 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -150.960 Base-Backbone interact. energy: 0.306 local terms energy: -176.787242 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -36.021 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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -515.936045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.936045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936045 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.290 local terms energy: -177.068976 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -429.838694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.838694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.838694 (E_RNA) where: Base-Base interactions energy: -269.241 where: short stacking energy: -125.607 Base-Backbone interact. energy: 0.338 local terms energy: -160.935926 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -467.452900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.452900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.452900 (E_RNA) where: Base-Base interactions energy: -307.160 where: short stacking energy: -131.347 Base-Backbone interact. energy: 3.390 local terms energy: -163.683502 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -733.871071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.871071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.871071 (E_RNA) where: Base-Base interactions energy: -496.755 where: short stacking energy: -234.044 Base-Backbone interact. energy: -0.804 local terms energy: -236.312348 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -69.268 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -712.835039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.835039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.835039 (E_RNA) where: Base-Base interactions energy: -492.971 where: short stacking energy: -231.290 Base-Backbone interact. energy: -0.092 local terms energy: -219.771390 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -64.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -698.409374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.409374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.409374 (E_RNA) where: Base-Base interactions energy: -473.714 where: short stacking energy: -219.703 Base-Backbone interact. energy: -0.667 local terms energy: -224.028741 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -636.686080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.686080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.686080 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -207.622 Base-Backbone interact. energy: -0.725 local terms energy: -199.687314 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -592.373437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373437 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -175.705 Base-Backbone interact. energy: -0.259 local terms energy: -191.763178 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -552.368253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.368253 (E_RNA) where: Base-Base interactions energy: -355.992 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.161 local terms energy: -196.215635 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -555.472472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472472 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.383 local terms energy: -184.108973 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -38.359 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: 33 Temperature: 1.250000 Total energy: -496.753110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.753110 (E_RNA) where: Base-Base interactions energy: -336.873 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.517 local terms energy: -159.362681 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -32.673 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -410.372757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.372757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.372757 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.291 local terms energy: -146.018361 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -27.647 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -478.408709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.408709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.408709 (E_RNA) where: Base-Base interactions energy: -314.229 where: short stacking energy: -134.450 Base-Backbone interact. energy: 0.293 local terms energy: -164.472688 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -725.191495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.191495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.191495 (E_RNA) where: Base-Base interactions energy: -484.866 where: short stacking energy: -234.509 Base-Backbone interact. energy: -0.350 local terms energy: -239.974692 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -68.345 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -718.190183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.190183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.190183 (E_RNA) where: Base-Base interactions energy: -486.636 where: short stacking energy: -229.044 Base-Backbone interact. energy: -0.530 local terms energy: -231.024428 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -66.496 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -669.183333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.183333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.183333 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -216.746 Base-Backbone interact. energy: 0.222 local terms energy: -193.961294 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -55.563 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -620.032990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.032990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.032990 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -190.816 Base-Backbone interact. energy: -0.313 local terms energy: -197.963575 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -571.549373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549373 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -172.158 Base-Backbone interact. energy: -1.065 local terms energy: -204.581300 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -526.539208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539208 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -150.218 Base-Backbone interact. energy: -1.092 local terms energy: -174.097763 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -37.354 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: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -547.852561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852561 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.464 local terms energy: -175.009084 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -505.702857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.702857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.702857 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.616 local terms energy: -173.955981 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -36.168 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -440.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.898720 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.071 local terms energy: -181.162257 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -407.142945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.142945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.142945 (E_RNA) where: Base-Base interactions energy: -259.048 where: short stacking energy: -126.068 Base-Backbone interact. energy: 3.055 local terms energy: -151.149775 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -719.235251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.235251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.235251 (E_RNA) where: Base-Base interactions energy: -499.611 where: short stacking energy: -229.554 Base-Backbone interact. energy: -0.026 local terms energy: -219.598668 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -68.654 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -708.571943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.571943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.571943 (E_RNA) where: Base-Base interactions energy: -488.638 where: short stacking energy: -229.848 Base-Backbone interact. energy: -0.344 local terms energy: -219.590118 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -27.382 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -683.401467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.401467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.401467 (E_RNA) where: Base-Base interactions energy: -471.734 where: short stacking energy: -225.402 Base-Backbone interact. energy: -1.022 local terms energy: -210.645857 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -609.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942447 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -178.678 Base-Backbone interact. energy: 0.961 local terms energy: -204.803451 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -52.206 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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -604.873144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873144 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -188.257 Base-Backbone interact. energy: 1.424 local terms energy: -199.865301 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -51.589 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -558.265331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265331 (E_RNA) where: Base-Base interactions energy: -369.278 where: short stacking energy: -158.270 Base-Backbone interact. energy: 0.411 local terms energy: -189.398498 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -527.438904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438904 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -158.056 Base-Backbone interact. energy: 0.297 local terms energy: -169.113118 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -507.932746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932746 (E_RNA) where: Base-Base interactions energy: -345.193 where: short stacking energy: -162.836 Base-Backbone interact. energy: 0.569 local terms energy: -163.309173 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -42.066 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -431.520811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.520811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.520811 (E_RNA) where: Base-Base interactions energy: -274.986 where: short stacking energy: -109.068 Base-Backbone interact. energy: 2.268 local terms energy: -158.803574 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -16.939 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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -396.393442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.393442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.393442 (E_RNA) where: Base-Base interactions energy: -248.239 where: short stacking energy: -125.265 Base-Backbone interact. energy: -2.044 local terms energy: -146.109677 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -726.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.506082 (E_RNA) where: Base-Base interactions energy: -496.579 where: short stacking energy: -234.298 Base-Backbone interact. energy: -0.179 local terms energy: -229.747572 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -66.254 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -714.124247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.124247 (E_RNA) where: Base-Base interactions energy: -490.485 where: short stacking energy: -235.121 Base-Backbone interact. energy: 0.490 local terms energy: -224.129655 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -697.483549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.483549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.483549 (E_RNA) where: Base-Base interactions energy: -478.577 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.280 local terms energy: -218.625819 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -626.741443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.741443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.741443 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -181.084 Base-Backbone interact. energy: -1.367 local terms energy: -207.623326 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -620.315609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.315609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.315609 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -181.364 Base-Backbone interact. energy: -0.994 local terms energy: -199.466120 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -54.313 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -551.374638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374638 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -166.401 Base-Backbone interact. energy: 0.108 local terms energy: -185.517171 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -45.958 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -496.280761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.280761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.280761 (E_RNA) where: Base-Base interactions energy: -322.544 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.206 local terms energy: -173.530879 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -34.223 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -542.405940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.405940 (E_RNA) where: Base-Base interactions energy: -366.048 where: short stacking energy: -156.460 Base-Backbone interact. energy: -2.015 local terms energy: -174.343900 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -459.752746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.752746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752746 (E_RNA) where: Base-Base interactions energy: -299.416 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.742 local terms energy: -159.594440 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -31.345 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -394.749476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.749476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.749476 (E_RNA) where: Base-Base interactions energy: -253.780 where: short stacking energy: -119.560 Base-Backbone interact. energy: -0.301 local terms energy: -140.667968 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -21.298 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -736.123446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.123446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.123446 (E_RNA) where: Base-Base interactions energy: -491.635 where: short stacking energy: -234.186 Base-Backbone interact. energy: -0.530 local terms energy: -243.959016 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -68.181 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -721.805909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.805909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.805909 (E_RNA) where: Base-Base interactions energy: -498.572 where: short stacking energy: -238.240 Base-Backbone interact. energy: -0.038 local terms energy: -223.196086 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -673.331347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.331347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.331347 (E_RNA) where: Base-Base interactions energy: -455.963 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.715 local terms energy: -216.653951 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -609.526842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.526842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526842 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -188.732 Base-Backbone interact. energy: -0.178 local terms energy: -203.604787 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -612.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208207 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.545 local terms energy: -201.380438 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -542.627999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627999 (E_RNA) where: Base-Base interactions energy: -352.176 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.064 local terms energy: -190.387792 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -39.940 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -525.237495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.237495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237495 (E_RNA) where: Base-Base interactions energy: -351.152 where: short stacking energy: -156.763 Base-Backbone interact. energy: 0.639 local terms energy: -174.724005 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -515.078545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.078545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.078545 (E_RNA) where: Base-Base interactions energy: -346.168 where: short stacking energy: -153.870 Base-Backbone interact. energy: 1.226 local terms energy: -170.136099 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -37.198 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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -418.014890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.014890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.014890 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -128.944 Base-Backbone interact. energy: -1.384 local terms energy: -146.850619 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -396.731820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.731820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.731820 (E_RNA) where: Base-Base interactions energy: -261.971 where: short stacking energy: -110.130 Base-Backbone interact. energy: -0.195 local terms energy: -134.566234 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -13.294 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -723.170527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.170527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.170527 (E_RNA) where: Base-Base interactions energy: -489.274 where: short stacking energy: -232.899 Base-Backbone interact. energy: -0.942 local terms energy: -232.953825 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -716.199654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.199654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.199654 (E_RNA) where: Base-Base interactions energy: -494.805 where: short stacking energy: -235.804 Base-Backbone interact. energy: -0.854 local terms energy: -220.541048 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -28.346 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -687.970930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.970930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.970930 (E_RNA) where: Base-Base interactions energy: -477.035 where: short stacking energy: -216.920 Base-Backbone interact. energy: -0.686 local terms energy: -210.249892 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -654.554876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.554876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.554876 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -208.649 Base-Backbone interact. energy: -0.442 local terms energy: -214.725857 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -61.906 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -614.728884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.728884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.728884 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -187.566 Base-Backbone interact. energy: -0.860 local terms energy: -201.677448 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -533.442708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.442708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442708 (E_RNA) where: Base-Base interactions energy: -351.039 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.302 local terms energy: -182.101946 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -527.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.882097 (E_RNA) where: Base-Base interactions energy: -355.200 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.824 local terms energy: -171.858039 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -492.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.719304 (E_RNA) where: Base-Base interactions energy: -325.175 where: short stacking energy: -146.225 Base-Backbone interact. energy: 1.595 local terms energy: -169.139224 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -418.517195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.517195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.517195 (E_RNA) where: Base-Base interactions energy: -271.236 where: short stacking energy: -128.319 Base-Backbone interact. energy: -1.051 local terms energy: -146.230800 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -19.605 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -418.697189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.697189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.697189 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.805 local terms energy: -149.442196 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -27.853 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: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -731.649281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.649281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.649281 (E_RNA) where: Base-Base interactions energy: -496.937 where: short stacking energy: -237.597 Base-Backbone interact. energy: -0.732 local terms energy: -233.979878 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -725.224539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.224539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.224539 (E_RNA) where: Base-Base interactions energy: -483.039 where: short stacking energy: -232.722 Base-Backbone interact. energy: -0.146 local terms energy: -242.038598 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -691.809575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.809575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.809575 (E_RNA) where: Base-Base interactions energy: -477.560 where: short stacking energy: -211.447 Base-Backbone interact. energy: -0.461 local terms energy: -213.788004 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -669.944503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.944503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.944503 (E_RNA) where: Base-Base interactions energy: -453.381 where: short stacking energy: -199.176 Base-Backbone interact. energy: -1.239 local terms energy: -215.324633 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -58.748 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -644.745736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.745736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.745736 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -210.483 Base-Backbone interact. energy: -0.289 local terms energy: -206.593232 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -58.251 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: 39 Temperature: 1.150000 Total energy: -562.466654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.466654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466654 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.156 local terms energy: -188.382474 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -527.853033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.853033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.853033 (E_RNA) where: Base-Base interactions energy: -334.109 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.321 local terms energy: -193.422430 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -41.630 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -514.291264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.291264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.291264 (E_RNA) where: Base-Base interactions energy: -352.608 where: short stacking energy: -156.628 Base-Backbone interact. energy: 0.067 local terms energy: -161.750592 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -36.110 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -425.889326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.889326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.889326 (E_RNA) where: Base-Base interactions energy: -284.325 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.209 local terms energy: -141.355243 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -32.249 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -415.600652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.600652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.600652 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -124.208 Base-Backbone interact. energy: -1.171 local terms energy: -157.186534 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -31.648 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -739.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.890135 (E_RNA) where: Base-Base interactions energy: -514.562 where: short stacking energy: -236.298 Base-Backbone interact. energy: -1.055 local terms energy: -224.273352 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -65.443 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -721.774955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.774955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.774955 (E_RNA) where: Base-Base interactions energy: -484.155 where: short stacking energy: -226.011 Base-Backbone interact. energy: -0.926 local terms energy: -236.693506 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -682.497129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.497129 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -212.156 Base-Backbone interact. energy: 0.732 local terms energy: -226.183408 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -682.908627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.908627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.908627 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -221.672 Base-Backbone interact. energy: -0.185 local terms energy: -214.588577 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -619.867327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.867327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.867327 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -201.440 Base-Backbone interact. energy: -0.252 local terms energy: -202.698389 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -537.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761902 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -156.251 Base-Backbone interact. energy: -1.629 local terms energy: -189.431033 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -550.866196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866196 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.555 local terms energy: -180.153583 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -35.119 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -518.350778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.350778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.350778 (E_RNA) where: Base-Base interactions energy: -347.299 where: short stacking energy: -159.303 Base-Backbone interact. energy: -1.174 local terms energy: -169.878109 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -423.461330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.461330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.461330 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -115.266 Base-Backbone interact. energy: -1.184 local terms energy: -162.815708 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -20.726 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -401.116692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.116692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.116692 (E_RNA) where: Base-Base interactions energy: -248.176 where: short stacking energy: -110.183 Base-Backbone interact. energy: 1.726 local terms energy: -154.666406 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -25.730 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -728.374506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.374506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.374506 (E_RNA) where: Base-Base interactions energy: -496.405 where: short stacking energy: -234.861 Base-Backbone interact. energy: 1.576 local terms energy: -233.546091 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -720.439739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.439739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.439739 (E_RNA) where: Base-Base interactions energy: -490.745 where: short stacking energy: -238.638 Base-Backbone interact. energy: -1.586 local terms energy: -228.109463 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -65.662 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -694.847793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.847793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.847793 (E_RNA) where: Base-Base interactions energy: -491.835 where: short stacking energy: -225.199 Base-Backbone interact. energy: -0.318 local terms energy: -202.694463 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -68.661 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -658.755629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.755629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.755629 (E_RNA) where: Base-Base interactions energy: -457.820 where: short stacking energy: -200.457 Base-Backbone interact. energy: -0.205 local terms energy: -200.730644 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -644.196085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.196085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.196085 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -189.361 Base-Backbone interact. energy: -0.219 local terms energy: -213.646639 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -51.223 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.562342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.562342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.562342 (E_RNA) where: Base-Base interactions energy: -348.932 where: short stacking energy: -150.459 Base-Backbone interact. energy: 2.103 local terms energy: -167.733410 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -503.060441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.060441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.060441 (E_RNA) where: Base-Base interactions energy: -337.703 where: short stacking energy: -152.923 Base-Backbone interact. energy: 1.696 local terms energy: -167.052632 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -501.155169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.155169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.155169 (E_RNA) where: Base-Base interactions energy: -333.687 where: short stacking energy: -148.946 Base-Backbone interact. energy: -1.703 local terms energy: -165.765464 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -433.834340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.834340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.834340 (E_RNA) where: Base-Base interactions energy: -270.569 where: short stacking energy: -129.354 Base-Backbone interact. energy: -1.172 local terms energy: -162.092946 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -402.973279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.973279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.973279 (E_RNA) where: Base-Base interactions energy: -266.287 where: short stacking energy: -122.550 Base-Backbone interact. energy: -0.667 local terms energy: -136.018780 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -741.016733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.016733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.016733 (E_RNA) where: Base-Base interactions energy: -500.142 where: short stacking energy: -235.064 Base-Backbone interact. energy: -1.073 local terms energy: -239.801991 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -71.005 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: 42 Temperature: 0.950000 Total energy: -721.267478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.267478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.267478 (E_RNA) where: Base-Base interactions energy: -489.398 where: short stacking energy: -235.567 Base-Backbone interact. energy: -0.023 local terms energy: -231.846401 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -68.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -686.547287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.547287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.547287 (E_RNA) where: Base-Base interactions energy: -465.556 where: short stacking energy: -213.860 Base-Backbone interact. energy: -0.451 local terms energy: -220.541101 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -61.587 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -682.096069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.096069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.096069 (E_RNA) where: Base-Base interactions energy: -475.912 where: short stacking energy: -209.371 Base-Backbone interact. energy: -0.167 local terms energy: -206.017369 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -615.271621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.271621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.271621 (E_RNA) where: Base-Base interactions energy: -410.939 where: short stacking energy: -183.535 Base-Backbone interact. energy: -0.851 local terms energy: -203.481723 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -53.437 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -512.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395492 (E_RNA) where: Base-Base interactions energy: -349.364 where: short stacking energy: -161.327 Base-Backbone interact. energy: 1.095 local terms energy: -164.126739 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -33.021 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: 42 Temperature: 1.200000 Total energy: -501.171934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.171934 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.809 local terms energy: -165.827705 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -35.364 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -500.511223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511223 (E_RNA) where: Base-Base interactions energy: -332.845 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.271 local terms energy: -167.395441 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -41.749 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -477.822981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.822981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822981 (E_RNA) where: Base-Base interactions energy: -305.727 where: short stacking energy: -123.044 Base-Backbone interact. energy: -0.754 local terms energy: -171.342010 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -386.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.382180 (E_RNA) where: Base-Base interactions energy: -247.966 where: short stacking energy: -114.369 Base-Backbone interact. energy: 2.640 local terms energy: -141.056250 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -21.942 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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -740.925189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.925189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.925189 (E_RNA) where: Base-Base interactions energy: -510.547 where: short stacking energy: -241.747 Base-Backbone interact. energy: -0.090 local terms energy: -230.288577 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -70.758 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -715.729525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.729525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.729525 (E_RNA) where: Base-Base interactions energy: -482.686 where: short stacking energy: -236.285 Base-Backbone interact. energy: -0.052 local terms energy: -232.991737 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -69.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -699.389316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.389316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.389316 (E_RNA) where: Base-Base interactions energy: -481.875 where: short stacking energy: -212.018 Base-Backbone interact. energy: 1.221 local terms energy: -218.735539 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -670.097561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.097561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.097561 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -195.085 Base-Backbone interact. energy: -1.280 local terms energy: -220.561886 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -59.345 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -596.155114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.155114 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -183.703 Base-Backbone interact. energy: -0.460 local terms energy: -201.054937 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -515.305404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.305404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305404 (E_RNA) where: Base-Base interactions energy: -339.051 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.213 local terms energy: -176.467569 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -535.763110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763110 (E_RNA) where: Base-Base interactions energy: -355.921 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.041 local terms energy: -179.801655 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -466.463818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.463818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.463818 (E_RNA) where: Base-Base interactions energy: -304.259 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.174 local terms energy: -162.030668 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -457.321340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.321340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.321340 (E_RNA) where: Base-Base interactions energy: -306.729 where: short stacking energy: -125.851 Base-Backbone interact. energy: 0.510 local terms energy: -151.102114 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -27.563 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: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -406.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.189245 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.796 local terms energy: -149.742053 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -24.440 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: 44 Temperature: 0.900000 Total energy: -723.667404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.667404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.667404 (E_RNA) where: Base-Base interactions energy: -487.409 where: short stacking energy: -225.832 Base-Backbone interact. energy: -0.182 local terms energy: -236.077256 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -62.397 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -708.420598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.420598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.420598 (E_RNA) where: Base-Base interactions energy: -485.866 where: short stacking energy: -223.719 Base-Backbone interact. energy: -0.113 local terms energy: -222.441148 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -63.243 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -688.398923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.398923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.398923 (E_RNA) where: Base-Base interactions energy: -475.052 where: short stacking energy: -224.436 Base-Backbone interact. energy: -0.427 local terms energy: -212.919992 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -66.170 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -685.167785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.167785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.167785 (E_RNA) where: Base-Base interactions energy: -460.210 where: short stacking energy: -216.770 Base-Backbone interact. energy: -1.428 local terms energy: -223.530285 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -616.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050882 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -185.913 Base-Backbone interact. energy: -0.756 local terms energy: -200.411277 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.147 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -523.039714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.039714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039714 (E_RNA) where: Base-Base interactions energy: -356.024 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.262 local terms energy: -166.753640 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -526.917554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.917554 (E_RNA) where: Base-Base interactions energy: -350.842 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.224 local terms energy: -175.851215 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -33.821 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -502.247498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247498 (E_RNA) where: Base-Base interactions energy: -332.269 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.642 local terms energy: -169.337235 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -469.291589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.291589 (E_RNA) where: Base-Base interactions energy: -317.942 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.279 local terms energy: -151.070495 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -26.924 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -436.648506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.648506 (E_RNA) where: Base-Base interactions energy: -291.898 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.389 local terms energy: -144.360952 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -29.147 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -727.381021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.381021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.381021 (E_RNA) where: Base-Base interactions energy: -494.857 where: short stacking energy: -226.360 Base-Backbone interact. energy: -0.098 local terms energy: -232.426324 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -36.491 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -726.363914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.363914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.363914 (E_RNA) where: Base-Base interactions energy: -506.132 where: short stacking energy: -235.312 Base-Backbone interact. energy: -0.045 local terms energy: -220.186218 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -65.768 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -698.138762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.138762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.138762 (E_RNA) where: Base-Base interactions energy: -477.067 where: short stacking energy: -223.867 Base-Backbone interact. energy: -0.770 local terms energy: -220.302043 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -37.417 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -684.292383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.292383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.292383 (E_RNA) where: Base-Base interactions energy: -468.606 where: short stacking energy: -213.708 Base-Backbone interact. energy: -0.185 local terms energy: -215.501435 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -62.250 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -697.932890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.932890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.932890 (E_RNA) where: Base-Base interactions energy: -482.963 where: short stacking energy: -208.417 Base-Backbone interact. energy: 0.576 local terms energy: -215.546170 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -61.977 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -498.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.000661 (E_RNA) where: Base-Base interactions energy: -327.921 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.297 local terms energy: -169.782322 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -512.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.628781 (E_RNA) where: Base-Base interactions energy: -331.913 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.817 local terms energy: -179.898951 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -475.375653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.375653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.375653 (E_RNA) where: Base-Base interactions energy: -307.290 where: short stacking energy: -125.877 Base-Backbone interact. energy: 2.523 local terms energy: -170.608872 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -478.128042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.128042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.128042 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.609 local terms energy: -160.051126 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -438.126459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.126459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.126459 (E_RNA) where: Base-Base interactions energy: -274.564 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.947 local terms energy: -162.614910 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -728.651305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.651305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.651305 (E_RNA) where: Base-Base interactions energy: -497.770 where: short stacking energy: -236.726 Base-Backbone interact. energy: -0.504 local terms energy: -230.377482 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -711.422418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.422418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.422418 (E_RNA) where: Base-Base interactions energy: -483.989 where: short stacking energy: -225.508 Base-Backbone interact. energy: -0.392 local terms energy: -227.040836 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -63.980 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -710.531238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.531238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.531238 (E_RNA) where: Base-Base interactions energy: -484.662 where: short stacking energy: -235.627 Base-Backbone interact. energy: -0.125 local terms energy: -225.744325 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -69.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -686.320634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.320634 (E_RNA) where: Base-Base interactions energy: -468.218 where: short stacking energy: -214.966 Base-Backbone interact. energy: -2.030 local terms energy: -216.072474 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -59.661 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -657.981239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.981239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.981239 (E_RNA) where: Base-Base interactions energy: -453.260 where: short stacking energy: -205.758 Base-Backbone interact. energy: 2.170 local terms energy: -206.890897 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -57.362 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: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -489.991777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.991777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.991777 (E_RNA) where: Base-Base interactions energy: -321.584 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.172 local terms energy: -168.235823 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -35.222 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -512.553728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.553728 (E_RNA) where: Base-Base interactions energy: -341.840 where: short stacking energy: -154.416 Base-Backbone interact. energy: 2.205 local terms energy: -172.918522 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -500.016166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.016166 (E_RNA) where: Base-Base interactions energy: -331.211 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.597 local terms energy: -168.208006 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -36.425 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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -500.690191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.690191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.690191 (E_RNA) where: Base-Base interactions energy: -330.509 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.884 local terms energy: -169.296674 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -403.170370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.170370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.170370 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.995 local terms energy: -152.212681 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -25.256 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -727.669534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.669534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.669534 (E_RNA) where: Base-Base interactions energy: -494.242 where: short stacking energy: -242.358 Base-Backbone interact. energy: -1.021 local terms energy: -232.406774 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -67.785 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -717.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.877955 (E_RNA) where: Base-Base interactions energy: -499.829 where: short stacking energy: -235.975 Base-Backbone interact. energy: -0.100 local terms energy: -217.948970 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -65.098 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -696.779376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.779376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.779376 (E_RNA) where: Base-Base interactions energy: -474.695 where: short stacking energy: -213.904 Base-Backbone interact. energy: -0.068 local terms energy: -222.016621 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.292 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: 47 Temperature: 1.050000 Total energy: -664.256132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.256132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.256132 (E_RNA) where: Base-Base interactions energy: -458.893 where: short stacking energy: -209.431 Base-Backbone interact. energy: 0.636 local terms energy: -205.999092 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -54.123 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -646.086342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.086342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.086342 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -200.060 Base-Backbone interact. energy: -0.910 local terms energy: -210.508411 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -52.973 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: 47 Temperature: 1.150000 Total energy: -537.683416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.683416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683416 (E_RNA) where: Base-Base interactions energy: -351.115 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.906 local terms energy: -185.663168 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -46.377 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -497.725465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.725465 (E_RNA) where: Base-Base interactions energy: -312.435 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.422 local terms energy: -184.868229 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -493.426157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.426157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.426157 (E_RNA) where: Base-Base interactions energy: -325.610 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.285 local terms energy: -167.531165 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -479.561900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.561900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561900 (E_RNA) where: Base-Base interactions energy: -319.349 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.347 local terms energy: -159.866353 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -25.681 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -394.232198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.232198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.232198 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -99.943 Base-Backbone interact. energy: 0.999 local terms energy: -168.017704 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -725.525974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.525974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.525974 (E_RNA) where: Base-Base interactions energy: -499.667 where: short stacking energy: -233.613 Base-Backbone interact. energy: -0.553 local terms energy: -225.306024 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -67.580 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -723.876777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.876777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.876777 (E_RNA) where: Base-Base interactions energy: -488.580 where: short stacking energy: -220.657 Base-Backbone interact. energy: -0.026 local terms energy: -235.270939 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -65.994 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -682.088982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.088982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.088982 (E_RNA) where: Base-Base interactions energy: -479.691 where: short stacking energy: -203.984 Base-Backbone interact. energy: 1.153 local terms energy: -203.550721 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -60.122 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -676.784865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.784865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.784865 (E_RNA) where: Base-Base interactions energy: -462.610 where: short stacking energy: -213.880 Base-Backbone interact. energy: -0.397 local terms energy: -213.777887 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -643.580815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.580815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.580815 (E_RNA) where: Base-Base interactions energy: -446.016 where: short stacking energy: -191.758 Base-Backbone interact. energy: -1.477 local terms energy: -196.087445 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -49.491 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: 48 Temperature: 1.150000 Total energy: -518.706266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.706266 (E_RNA) where: Base-Base interactions energy: -338.801 where: short stacking energy: -148.272 Base-Backbone interact. energy: -1.360 local terms energy: -178.544576 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -36.467 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -498.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528499 (E_RNA) where: Base-Base interactions energy: -326.655 where: short stacking energy: -143.654 Base-Backbone interact. energy: -1.373 local terms energy: -170.500870 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -33.178 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: 48 Temperature: 1.250000 Total energy: -479.851212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.851212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.851212 (E_RNA) where: Base-Base interactions energy: -313.199 where: short stacking energy: -147.437 Base-Backbone interact. energy: -1.236 local terms energy: -165.415744 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -34.528 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -502.545797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.545797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.545797 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -150.135 Base-Backbone interact. energy: 5.748 local terms energy: -158.515393 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -22.132 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -405.795922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.795922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.795922 (E_RNA) where: Base-Base interactions energy: -257.950 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.176 local terms energy: -147.670068 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -22.878 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: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -726.072924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.072924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.072924 (E_RNA) where: Base-Base interactions energy: -497.051 where: short stacking energy: -215.666 Base-Backbone interact. energy: -0.376 local terms energy: -228.646289 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -66.808 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -725.827187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.827187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.827187 (E_RNA) where: Base-Base interactions energy: -493.404 where: short stacking energy: -241.054 Base-Backbone interact. energy: -0.835 local terms energy: -231.588128 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -695.392587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.392587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.392587 (E_RNA) where: Base-Base interactions energy: -470.958 where: short stacking energy: -222.370 Base-Backbone interact. energy: -0.028 local terms energy: -224.406422 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -64.653 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: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -678.499019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.499019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.499019 (E_RNA) where: Base-Base interactions energy: -464.312 where: short stacking energy: -214.544 Base-Backbone interact. energy: -0.162 local terms energy: -214.025377 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -660.867992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.867992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.867992 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -193.524 Base-Backbone interact. energy: -0.491 local terms energy: -217.849805 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -527.985232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.985232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.985232 (E_RNA) where: Base-Base interactions energy: -346.171 where: short stacking energy: -158.158 Base-Backbone interact. energy: 0.837 local terms energy: -182.650424 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -516.342718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.342718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.342718 (E_RNA) where: Base-Base interactions energy: -341.948 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.940 local terms energy: -173.454645 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -533.745676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.745676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745676 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.583 local terms energy: -186.411187 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -34.992 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -469.669642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.669642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669642 (E_RNA) where: Base-Base interactions energy: -302.931 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.859 local terms energy: -165.879334 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -419.610566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.610566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.610566 (E_RNA) where: Base-Base interactions energy: -272.492 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.467 local terms energy: -146.651444 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -31.034 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -744.559269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.559269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.559269 (E_RNA) where: Base-Base interactions energy: -509.343 where: short stacking energy: -245.635 Base-Backbone interact. energy: -0.014 local terms energy: -235.202473 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -72.488 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -709.465060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.465060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.465060 (E_RNA) where: Base-Base interactions energy: -476.742 where: short stacking energy: -222.045 Base-Backbone interact. energy: -0.100 local terms energy: -232.622578 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -67.648 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -696.384950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.384950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.384950 (E_RNA) where: Base-Base interactions energy: -470.994 where: short stacking energy: -226.585 Base-Backbone interact. energy: 0.307 local terms energy: -225.697731 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -678.078684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.078684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.078684 (E_RNA) where: Base-Base interactions energy: -455.195 where: short stacking energy: -209.101 Base-Backbone interact. energy: -0.487 local terms energy: -222.396978 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -62.320 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -653.441497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.441497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.441497 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -195.043 Base-Backbone interact. energy: -1.042 local terms energy: -205.934697 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -60.858 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -541.258207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.258207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.258207 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.696 local terms energy: -167.605584 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -35.855 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -522.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.473289 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.276 local terms energy: -178.487849 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -498.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.865627 (E_RNA) where: Base-Base interactions energy: -336.120 where: short stacking energy: -140.750 Base-Backbone interact. energy: 0.122 local terms energy: -162.867093 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -437.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.055436 (E_RNA) where: Base-Base interactions energy: -284.396 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.048 local terms energy: -152.611393 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -462.333187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.333187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.333187 (E_RNA) where: Base-Base interactions energy: -310.022 where: short stacking energy: -140.739 Base-Backbone interact. energy: 2.966 local terms energy: -155.277860 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -34.336 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -724.114941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.114941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.114941 (E_RNA) where: Base-Base interactions energy: -498.446 where: short stacking energy: -240.759 Base-Backbone interact. energy: -0.246 local terms energy: -225.423706 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -70.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -713.902228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.902228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.902228 (E_RNA) where: Base-Base interactions energy: -482.649 where: short stacking energy: -212.638 Base-Backbone interact. energy: -0.802 local terms energy: -230.451530 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -60.531 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -684.580207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.580207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.580207 (E_RNA) where: Base-Base interactions energy: -466.783 where: short stacking energy: -210.996 Base-Backbone interact. energy: -0.056 local terms energy: -217.741927 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -59.708 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -663.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.287745 (E_RNA) where: Base-Base interactions energy: -458.445 where: short stacking energy: -201.350 Base-Backbone interact. energy: -1.631 local terms energy: -203.212235 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -684.075435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.075435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.075435 (E_RNA) where: Base-Base interactions energy: -472.924 where: short stacking energy: -215.512 Base-Backbone interact. energy: -0.808 local terms energy: -210.343924 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -59.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -528.201003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.201003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.201003 (E_RNA) where: Base-Base interactions energy: -340.060 where: short stacking energy: -154.490 Base-Backbone interact. energy: 5.379 local terms energy: -193.519616 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -35.459 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -513.519274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.519274 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -152.381 Base-Backbone interact. energy: 1.448 local terms energy: -172.888165 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -499.307550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307550 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.873 local terms energy: -149.969432 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -401.504488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.504488 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -114.037 Base-Backbone interact. energy: -1.095 local terms energy: -142.567640 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -24.632 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -462.204886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.204886 (E_RNA) where: Base-Base interactions energy: -297.655 where: short stacking energy: -136.881 Base-Backbone interact. energy: -1.036 local terms energy: -163.513754 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -712.742991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.742991 (E_RNA) where: Base-Base interactions energy: -484.256 where: short stacking energy: -228.135 Base-Backbone interact. energy: -0.311 local terms energy: -228.175741 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -723.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.394259 (E_RNA) where: Base-Base interactions energy: -495.394 where: short stacking energy: -234.800 Base-Backbone interact. energy: -0.977 local terms energy: -227.023439 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -697.159002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.159002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.159002 (E_RNA) where: Base-Base interactions energy: -477.707 where: short stacking energy: -227.276 Base-Backbone interact. energy: -0.453 local terms energy: -218.999503 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -60.770 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -670.782376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.782376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.782376 (E_RNA) where: Base-Base interactions energy: -465.553 where: short stacking energy: -202.364 Base-Backbone interact. energy: -0.655 local terms energy: -204.574598 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -673.815246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.815246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.815246 (E_RNA) where: Base-Base interactions energy: -469.306 where: short stacking energy: -215.891 Base-Backbone interact. energy: -0.104 local terms energy: -204.405037 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -65.362 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.688455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.688455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.688455 (E_RNA) where: Base-Base interactions energy: -354.581 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.823 local terms energy: -176.284408 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -43.762 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -510.636813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.636813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.636813 (E_RNA) where: Base-Base interactions energy: -339.807 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.107 local terms energy: -170.722396 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -37.790 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -519.111839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111839 (E_RNA) where: Base-Base interactions energy: -348.235 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.131 local terms energy: -170.745066 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -39.417 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -489.147449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.147449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147449 (E_RNA) where: Base-Base interactions energy: -324.426 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.591 local terms energy: -164.130160 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -27.404 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -394.891031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.891031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.891031 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.435 local terms energy: -142.448057 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -24.298 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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -706.941406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.941406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.941406 (E_RNA) where: Base-Base interactions energy: -485.581 where: short stacking energy: -224.572 Base-Backbone interact. energy: -0.199 local terms energy: -221.160970 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -62.650 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: 53 Temperature: 0.950000 Total energy: -720.786576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.786576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.786576 (E_RNA) where: Base-Base interactions energy: -492.519 where: short stacking energy: -236.974 Base-Backbone interact. energy: -0.163 local terms energy: -228.104946 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -69.631 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -699.148840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.148840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.148840 (E_RNA) where: Base-Base interactions energy: -472.327 where: short stacking energy: -213.592 Base-Backbone interact. energy: -0.224 local terms energy: -226.598536 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -65.244 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: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -684.280536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.280536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.280536 (E_RNA) where: Base-Base interactions energy: -470.516 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.334 local terms energy: -213.430618 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -646.265752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.265752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.265752 (E_RNA) where: Base-Base interactions energy: -453.175 where: short stacking energy: -199.468 Base-Backbone interact. energy: -0.983 local terms energy: -192.107594 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -47.142 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -553.442759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442759 (E_RNA) where: Base-Base interactions energy: -366.632 where: short stacking energy: -161.393 Base-Backbone interact. energy: -1.181 local terms energy: -185.629250 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -524.259731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259731 (E_RNA) where: Base-Base interactions energy: -346.184 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.633 local terms energy: -177.443442 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -520.437488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.437488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437488 (E_RNA) where: Base-Base interactions energy: -357.036 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.268 local terms energy: -163.132898 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -495.658375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.658375 (E_RNA) where: Base-Base interactions energy: -319.717 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.577 local terms energy: -175.363513 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -30.169 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -404.860707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.860707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.860707 (E_RNA) where: Base-Base interactions energy: -256.782 where: short stacking energy: -121.231 Base-Backbone interact. energy: 0.567 local terms energy: -148.646407 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -23.058 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: 54 Temperature: 0.900000 Total energy: -716.160207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.160207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.160207 (E_RNA) where: Base-Base interactions energy: -484.212 where: short stacking energy: -232.955 Base-Backbone interact. energy: -1.229 local terms energy: -230.719762 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -63.143 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: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -690.835681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.835681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.835681 (E_RNA) where: Base-Base interactions energy: -472.606 where: short stacking energy: -225.208 Base-Backbone interact. energy: -0.294 local terms energy: -217.936576 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -688.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.330291 (E_RNA) where: Base-Base interactions energy: -469.063 where: short stacking energy: -214.568 Base-Backbone interact. energy: -0.301 local terms energy: -218.966946 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -60.109 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -689.179090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.179090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.179090 (E_RNA) where: Base-Base interactions energy: -473.450 where: short stacking energy: -225.684 Base-Backbone interact. energy: -0.022 local terms energy: -215.706690 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -637.835580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.835580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.835580 (E_RNA) where: Base-Base interactions energy: -453.896 where: short stacking energy: -198.545 Base-Backbone interact. energy: -0.295 local terms energy: -183.644503 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -52.731 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -535.083969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.083969 (E_RNA) where: Base-Base interactions energy: -356.685 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.737 local terms energy: -177.662500 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -514.056391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.056391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056391 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -160.029 Base-Backbone interact. energy: 0.847 local terms energy: -187.645473 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -42.997 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -508.961268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.961268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961268 (E_RNA) where: Base-Base interactions energy: -345.232 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.883 local terms energy: -162.846115 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -36.050 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -475.832293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.832293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.832293 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.286 local terms energy: -165.173014 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -387.051285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.051285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.051285 (E_RNA) where: Base-Base interactions energy: -245.325 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.301 local terms energy: -141.425826 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -730.258660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.258660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.258660 (E_RNA) where: Base-Base interactions energy: -494.833 where: short stacking energy: -235.219 Base-Backbone interact. energy: -0.117 local terms energy: -235.309284 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -65.785 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -711.317515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.317515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.317515 (E_RNA) where: Base-Base interactions energy: -480.694 where: short stacking energy: -227.788 Base-Backbone interact. energy: -0.171 local terms energy: -230.452399 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -67.843 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -708.845572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.845572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.845572 (E_RNA) where: Base-Base interactions energy: -489.230 where: short stacking energy: -229.873 Base-Backbone interact. energy: -0.558 local terms energy: -219.057712 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -676.360465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.360465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.360465 (E_RNA) where: Base-Base interactions energy: -468.247 where: short stacking energy: -224.685 Base-Backbone interact. energy: -0.616 local terms energy: -207.498090 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -666.221646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.221646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.221646 (E_RNA) where: Base-Base interactions energy: -458.989 where: short stacking energy: -204.418 Base-Backbone interact. energy: -0.457 local terms energy: -206.776085 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -55.191 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -519.005944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.005944 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.351 local terms energy: -189.316401 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -512.489182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.489182 (E_RNA) where: Base-Base interactions energy: -347.839 where: short stacking energy: -159.404 Base-Backbone interact. energy: -1.164 local terms energy: -163.486226 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -509.971469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.971469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.971469 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -158.117 Base-Backbone interact. energy: 2.322 local terms energy: -173.454633 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -477.919687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.919687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.919687 (E_RNA) where: Base-Base interactions energy: -323.297 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.231 local terms energy: -154.392567 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -388.606858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.606858 (E_RNA) where: Base-Base interactions energy: -247.433 where: short stacking energy: -107.482 Base-Backbone interact. energy: -0.619 local terms energy: -140.554824 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -20.190 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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -726.781778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.781778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.781778 (E_RNA) where: Base-Base interactions energy: -499.660 where: short stacking energy: -235.643 Base-Backbone interact. energy: -0.103 local terms energy: -227.018916 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -65.992 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -721.667437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.667437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.667437 (E_RNA) where: Base-Base interactions energy: -494.871 where: short stacking energy: -235.129 Base-Backbone interact. energy: -0.617 local terms energy: -226.179301 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -712.014611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.014611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.014611 (E_RNA) where: Base-Base interactions energy: -486.307 where: short stacking energy: -230.825 Base-Backbone interact. energy: -0.152 local terms energy: -225.555794 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -65.288 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -687.801782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.801782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.801782 (E_RNA) where: Base-Base interactions energy: -470.754 where: short stacking energy: -224.959 Base-Backbone interact. energy: -0.702 local terms energy: -216.346444 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -662.667995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.667995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.667995 (E_RNA) where: Base-Base interactions energy: -454.849 where: short stacking energy: -198.995 Base-Backbone interact. energy: -0.345 local terms energy: -207.474067 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -542.038177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.038177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.038177 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.388 local terms energy: -193.536056 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -47.515 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -513.097466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097466 (E_RNA) where: Base-Base interactions energy: -333.442 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.272 local terms energy: -179.383153 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -500.081234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081234 (E_RNA) where: Base-Base interactions energy: -321.914 where: short stacking energy: -143.614 Base-Backbone interact. energy: 0.452 local terms energy: -178.619196 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -481.744290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.744290 (E_RNA) where: Base-Base interactions energy: -309.697 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.148 local terms energy: -171.899468 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -29.643 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -387.299953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.299953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299953 (E_RNA) where: Base-Base interactions energy: -261.203 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.143 local terms energy: -125.954136 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -733.430077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.430077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.430077 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -228.610 Base-Backbone interact. energy: -1.088 local terms energy: -236.493872 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -66.902 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -731.385871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.385871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.385871 (E_RNA) where: Base-Base interactions energy: -500.206 where: short stacking energy: -234.473 Base-Backbone interact. energy: -0.781 local terms energy: -230.398702 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -64.204 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -694.883058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.883058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.883058 (E_RNA) where: Base-Base interactions energy: -476.373 where: short stacking energy: -223.776 Base-Backbone interact. energy: -0.019 local terms energy: -218.491025 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -673.226763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.226763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.226763 (E_RNA) where: Base-Base interactions energy: -460.932 where: short stacking energy: -217.550 Base-Backbone interact. energy: 0.380 local terms energy: -212.674969 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -60.698 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -647.999290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.999290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.999290 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -189.730 Base-Backbone interact. energy: -0.917 local terms energy: -204.103349 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -536.840298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.840298 (E_RNA) where: Base-Base interactions energy: -346.236 where: short stacking energy: -144.307 Base-Backbone interact. energy: -1.540 local terms energy: -189.063901 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -37.215 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -491.349152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.349152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.349152 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.752 local terms energy: -162.185563 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -513.523482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.523482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.523482 (E_RNA) where: Base-Base interactions energy: -338.032 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.987 local terms energy: -174.504367 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -29.384 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -481.845074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.845074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.845074 (E_RNA) where: Base-Base interactions energy: -331.423 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.211 local terms energy: -150.211441 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -408.236104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.236104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.236104 (E_RNA) where: Base-Base interactions energy: -256.548 where: short stacking energy: -106.097 Base-Backbone interact. energy: -1.896 local terms energy: -149.792142 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -25.351 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: 58 Temperature: 0.900000 Total energy: -740.673110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.673110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.673110 (E_RNA) where: Base-Base interactions energy: -499.491 where: short stacking energy: -235.688 Base-Backbone interact. energy: -2.061 local terms energy: -239.121060 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -68.120 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -724.200771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.200771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.200771 (E_RNA) where: Base-Base interactions energy: -491.311 where: short stacking energy: -234.442 Base-Backbone interact. energy: -0.016 local terms energy: -232.873583 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -679.115051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.115051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.115051 (E_RNA) where: Base-Base interactions energy: -455.332 where: short stacking energy: -209.613 Base-Backbone interact. energy: -0.555 local terms energy: -223.228022 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -56.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -675.478171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.478171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.478171 (E_RNA) where: Base-Base interactions energy: -464.359 where: short stacking energy: -215.332 Base-Backbone interact. energy: 0.520 local terms energy: -211.639049 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -675.489339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.489339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.489339 (E_RNA) where: Base-Base interactions energy: -454.431 where: short stacking energy: -206.313 Base-Backbone interact. energy: -0.046 local terms energy: -221.012158 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -35.536 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -532.014457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.014457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.014457 (E_RNA) where: Base-Base interactions energy: -350.973 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.364 local terms energy: -180.676696 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -507.183155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.183155 (E_RNA) where: Base-Base interactions energy: -351.630 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.736 local terms energy: -154.817480 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -31.799 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: 58 Temperature: 1.250000 Total energy: -474.644615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.644615 (E_RNA) where: Base-Base interactions energy: -320.444 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.896 local terms energy: -153.304750 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -459.399123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.399123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399123 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.415 local terms energy: -146.194448 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -25.477 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -400.558872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.558872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.558872 (E_RNA) where: Base-Base interactions energy: -267.483 where: short stacking energy: -133.671 Base-Backbone interact. energy: -1.024 local terms energy: -132.051753 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.297 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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -746.438344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.438344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.438344 (E_RNA) where: Base-Base interactions energy: -515.089 where: short stacking energy: -241.444 Base-Backbone interact. energy: -0.554 local terms energy: -230.795271 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -68.529 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -715.709931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.709931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.709931 (E_RNA) where: Base-Base interactions energy: -486.688 where: short stacking energy: -223.071 Base-Backbone interact. energy: -0.912 local terms energy: -228.109921 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -57.531 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -702.279484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.279484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.279484 (E_RNA) where: Base-Base interactions energy: -469.349 where: short stacking energy: -216.039 Base-Backbone interact. energy: -0.145 local terms energy: -232.785612 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -690.031333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.031333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.031333 (E_RNA) where: Base-Base interactions energy: -473.491 where: short stacking energy: -222.482 Base-Backbone interact. energy: -0.015 local terms energy: -216.525198 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -35.946 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -659.603596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.603596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.603596 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -203.318 Base-Backbone interact. energy: -1.421 local terms energy: -216.790350 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -528.084851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.084851 (E_RNA) where: Base-Base interactions energy: -336.313 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.476 local terms energy: -191.295550 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -43.984 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.593903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.593903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.593903 (E_RNA) where: Base-Base interactions energy: -352.286 where: short stacking energy: -162.909 Base-Backbone interact. energy: -1.516 local terms energy: -161.791774 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -477.637292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.637292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.637292 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.673 local terms energy: -168.553702 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -33.817 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -471.165041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.165041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.165041 (E_RNA) where: Base-Base interactions energy: -320.464 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.744 local terms energy: -149.957651 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -20.269 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -404.953825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.953825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.953825 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -108.181 Base-Backbone interact. energy: 3.770 local terms energy: -157.548091 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -27.125 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -732.850029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.850029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.850029 (E_RNA) where: Base-Base interactions energy: -502.491 where: short stacking energy: -236.440 Base-Backbone interact. energy: 1.730 local terms energy: -232.089181 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -33.209 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -708.885964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.885964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.885964 (E_RNA) where: Base-Base interactions energy: -483.853 where: short stacking energy: -225.626 Base-Backbone interact. energy: -0.900 local terms energy: -224.133628 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -690.434698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.434698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.434698 (E_RNA) where: Base-Base interactions energy: -487.324 where: short stacking energy: -232.816 Base-Backbone interact. energy: -0.980 local terms energy: -202.131209 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -691.809822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.809822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.809822 (E_RNA) where: Base-Base interactions energy: -483.360 where: short stacking energy: -224.635 Base-Backbone interact. energy: -0.784 local terms energy: -207.665296 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -64.790 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -657.119032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.119032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.119032 (E_RNA) where: Base-Base interactions energy: -447.202 where: short stacking energy: -208.654 Base-Backbone interact. energy: -1.261 local terms energy: -208.655622 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -62.006 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.861273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.861273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861273 (E_RNA) where: Base-Base interactions energy: -336.912 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.516 local terms energy: -195.433201 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -503.264600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.264600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.264600 (E_RNA) where: Base-Base interactions energy: -334.784 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.038 local terms energy: -168.442329 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -477.195421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.195421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.195421 (E_RNA) where: Base-Base interactions energy: -324.185 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.894 local terms energy: -152.117096 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -36.239 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: 60 Temperature: 1.300000 Total energy: -479.258366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.258366 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -143.721 Base-Backbone interact. energy: 0.082 local terms energy: -151.504580 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -34.023 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -397.614244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.614244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.614244 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.537 local terms energy: -142.439262 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -18.612 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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -734.592994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.592994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.592994 (E_RNA) where: Base-Base interactions energy: -510.223 where: short stacking energy: -239.194 Base-Backbone interact. energy: -0.762 local terms energy: -223.607696 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -720.850089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.850089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.850089 (E_RNA) where: Base-Base interactions energy: -489.518 where: short stacking energy: -231.948 Base-Backbone interact. energy: -0.634 local terms energy: -230.699029 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -70.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -694.347581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.347581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.347581 (E_RNA) where: Base-Base interactions energy: -478.802 where: short stacking energy: -222.263 Base-Backbone interact. energy: -0.197 local terms energy: -215.348328 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -687.076796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.076796 (E_RNA) where: Base-Base interactions energy: -482.192 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.206 local terms energy: -204.678893 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -21.983 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -654.572915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.572915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.572915 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -202.619 Base-Backbone interact. energy: -0.715 local terms energy: -214.715760 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -58.816 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -518.228566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.228566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.228566 (E_RNA) where: Base-Base interactions energy: -344.151 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.633 local terms energy: -173.444023 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -509.867272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867272 (E_RNA) where: Base-Base interactions energy: -338.646 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.486 local terms energy: -171.707904 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.739 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: 61 Temperature: 1.250000 Total energy: -499.484825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.484825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.484825 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.580 local terms energy: -162.699012 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -36.003 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -484.542077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.542077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.542077 (E_RNA) where: Base-Base interactions energy: -324.337 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.249 local terms energy: -159.956251 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -28.689 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -371.727619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.727619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.727619 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -108.157 Base-Backbone interact. energy: -0.938 local terms energy: -125.342473 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -17.323 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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -748.549187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.549187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.549187 (E_RNA) where: Base-Base interactions energy: -515.675 where: short stacking energy: -237.829 Base-Backbone interact. energy: -0.184 local terms energy: -232.690121 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -710.561331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.561331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.561331 (E_RNA) where: Base-Base interactions energy: -495.450 where: short stacking energy: -218.812 Base-Backbone interact. energy: -0.092 local terms energy: -215.019441 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -60.014 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -678.098649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.098649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.098649 (E_RNA) where: Base-Base interactions energy: -468.553 where: short stacking energy: -214.295 Base-Backbone interact. energy: -0.689 local terms energy: -208.857089 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -32.151 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -697.354173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.354173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.354173 (E_RNA) where: Base-Base interactions energy: -485.762 where: short stacking energy: -219.350 Base-Backbone interact. energy: -1.157 local terms energy: -210.435485 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -656.785667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.785667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.785667 (E_RNA) where: Base-Base interactions energy: -458.590 where: short stacking energy: -205.652 Base-Backbone interact. energy: -0.091 local terms energy: -198.104983 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -63.280 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -547.257464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257464 (E_RNA) where: Base-Base interactions energy: -370.766 where: short stacking energy: -163.696 Base-Backbone interact. energy: -1.232 local terms energy: -175.259027 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -43.437 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -508.964167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.964167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.964167 (E_RNA) where: Base-Base interactions energy: -328.314 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.222 local terms energy: -180.427487 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -39.214 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -513.883676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.883676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.883676 (E_RNA) where: Base-Base interactions energy: -337.210 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.460 local terms energy: -176.213815 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -41.425 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -498.381201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.381201 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -142.768 Base-Backbone interact. energy: -1.679 local terms energy: -166.478260 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -39.215 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -385.250257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.250257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.250257 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.428 local terms energy: -140.010089 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -718.379400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.379400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.379400 (E_RNA) where: Base-Base interactions energy: -487.659 where: short stacking energy: -225.603 Base-Backbone interact. energy: -0.695 local terms energy: -230.025521 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -64.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -701.341046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.341046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.341046 (E_RNA) where: Base-Base interactions energy: -463.797 where: short stacking energy: -220.303 Base-Backbone interact. energy: -0.419 local terms energy: -237.124835 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -677.130731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.130731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.130731 (E_RNA) where: Base-Base interactions energy: -465.494 where: short stacking energy: -214.554 Base-Backbone interact. energy: -0.658 local terms energy: -210.978705 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -59.160 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -671.541387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.541387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.541387 (E_RNA) where: Base-Base interactions energy: -468.293 where: short stacking energy: -219.008 Base-Backbone interact. energy: -0.364 local terms energy: -202.884260 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -63.458 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -644.362772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.362772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.362772 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -195.854 Base-Backbone interact. energy: 1.192 local terms energy: -201.247485 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -553.861390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.861390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861390 (E_RNA) where: Base-Base interactions energy: -378.729 where: short stacking energy: -154.547 Base-Backbone interact. energy: 1.210 local terms energy: -176.342379 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -40.324 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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -519.889991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.889991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.889991 (E_RNA) where: Base-Base interactions energy: -351.928 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.575 local terms energy: -167.386732 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -31.035 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -524.714379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.714379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.714379 (E_RNA) where: Base-Base interactions energy: -345.173 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.601 local terms energy: -178.940673 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -492.292248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.292248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.292248 (E_RNA) where: Base-Base interactions energy: -321.018 where: short stacking energy: -137.267 Base-Backbone interact. energy: 1.106 local terms energy: -172.379864 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -35.335 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -409.361869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.361869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.361869 (E_RNA) where: Base-Base interactions energy: -274.388 where: short stacking energy: -122.794 Base-Backbone interact. energy: 1.124 local terms energy: -136.097487 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -20.378 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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -728.811194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.811194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.811194 (E_RNA) where: Base-Base interactions energy: -490.582 where: short stacking energy: -229.828 Base-Backbone interact. energy: -0.305 local terms energy: -237.923994 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -704.960961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.960961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.960961 (E_RNA) where: Base-Base interactions energy: -478.461 where: short stacking energy: -218.180 Base-Backbone interact. energy: 0.064 local terms energy: -226.564797 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -700.154429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.154429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.154429 (E_RNA) where: Base-Base interactions energy: -486.630 where: short stacking energy: -218.965 Base-Backbone interact. energy: -0.872 local terms energy: -212.652275 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -669.169057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.169057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.169057 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -204.644 Base-Backbone interact. energy: -0.711 local terms energy: -217.625634 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -52.286 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: 64 Temperature: 1.100000 Total energy: -626.935611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.935611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.935611 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -186.635 Base-Backbone interact. energy: -0.682 local terms energy: -199.848496 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.742 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -560.808755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808755 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.109 local terms energy: -184.018177 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -42.636 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -508.030981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.030981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.030981 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.986 local terms energy: -167.612137 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -478.825372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.825372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825372 (E_RNA) where: Base-Base interactions energy: -318.798 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.629 local terms energy: -159.398842 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -403.254369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.254369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.254369 (E_RNA) where: Base-Base interactions energy: -266.487 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.334 local terms energy: -136.434197 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -25.315 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -457.415501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.415501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.415501 (E_RNA) where: Base-Base interactions energy: -295.995 where: short stacking energy: -121.039 Base-Backbone interact. energy: 0.648 local terms energy: -162.068004 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -732.496601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.496601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.496601 (E_RNA) where: Base-Base interactions energy: -501.142 where: short stacking energy: -233.986 Base-Backbone interact. energy: -0.369 local terms energy: -230.985681 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -61.651 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -702.306543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.306543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.306543 (E_RNA) where: Base-Base interactions energy: -483.842 where: short stacking energy: -230.161 Base-Backbone interact. energy: 0.881 local terms energy: -219.345962 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -705.040511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.040511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.040511 (E_RNA) where: Base-Base interactions energy: -475.374 where: short stacking energy: -210.944 Base-Backbone interact. energy: -1.420 local terms energy: -228.247382 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -61.661 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -669.208239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.208239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.208239 (E_RNA) where: Base-Base interactions energy: -458.607 where: short stacking energy: -203.279 Base-Backbone interact. energy: -1.654 local terms energy: -208.947467 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -54.592 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -654.003507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.003507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.003507 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -197.002 Base-Backbone interact. energy: 0.889 local terms energy: -210.587655 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -58.885 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -551.890930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890930 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.183 local terms energy: -169.826038 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -526.408183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.408183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408183 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.274 local terms energy: -183.819414 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -479.694083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.694083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.694083 (E_RNA) where: Base-Base interactions energy: -313.852 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.322 local terms energy: -165.520978 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -407.444695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.444695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.444695 (E_RNA) where: Base-Base interactions energy: -246.653 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.223 local terms energy: -160.568290 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -24.787 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -459.794215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.794215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.794215 (E_RNA) where: Base-Base interactions energy: -310.222 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.202 local terms energy: -149.370461 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.031 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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -731.229430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.229430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.229430 (E_RNA) where: Base-Base interactions energy: -503.722 where: short stacking energy: -238.304 Base-Backbone interact. energy: 1.231 local terms energy: -228.739136 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -34.562 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -717.995927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.995927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.995927 (E_RNA) where: Base-Base interactions energy: -486.761 where: short stacking energy: -223.993 Base-Backbone interact. energy: -0.146 local terms energy: -231.088967 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -692.161854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.161854 (E_RNA) where: Base-Base interactions energy: -471.618 where: short stacking energy: -217.123 Base-Backbone interact. energy: -0.871 local terms energy: -219.672831 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -66.710 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -682.864465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.864465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.864465 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -215.846 Base-Backbone interact. energy: -0.273 local terms energy: -208.857971 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -653.443957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.443957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.443957 (E_RNA) where: Base-Base interactions energy: -450.482 where: short stacking energy: -200.732 Base-Backbone interact. energy: 1.098 local terms energy: -204.059866 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -523.964872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.964872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.964872 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -154.212 Base-Backbone interact. energy: 1.649 local terms energy: -182.281333 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -544.692108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692108 (E_RNA) where: Base-Base interactions energy: -348.336 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.118 local terms energy: -196.238212 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -510.039332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.039332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.039332 (E_RNA) where: Base-Base interactions energy: -335.090 where: short stacking energy: -146.831 Base-Backbone interact. energy: 0.530 local terms energy: -175.479643 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -469.189391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.189391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.189391 (E_RNA) where: Base-Base interactions energy: -309.953 where: short stacking energy: -142.658 Base-Backbone interact. energy: 1.622 local terms energy: -160.859099 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -412.988502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.988502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.988502 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.759 local terms energy: -155.867646 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -732.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.729435 (E_RNA) where: Base-Base interactions energy: -502.236 where: short stacking energy: -221.454 Base-Backbone interact. energy: -0.298 local terms energy: -230.195900 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -62.507 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: 67 Temperature: 0.950000 Total energy: -717.358790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.358790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.358790 (E_RNA) where: Base-Base interactions energy: -496.161 where: short stacking energy: -231.258 Base-Backbone interact. energy: -1.250 local terms energy: -219.948521 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -66.912 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -683.304840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.304840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.304840 (E_RNA) where: Base-Base interactions energy: -469.524 where: short stacking energy: -211.220 Base-Backbone interact. energy: -0.470 local terms energy: -213.310597 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -54.053 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -641.302564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.302564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.302564 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -187.613 Base-Backbone interact. energy: -0.888 local terms energy: -207.774658 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -664.442137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.442137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.442137 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -200.455 Base-Backbone interact. energy: 0.768 local terms energy: -225.988749 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -59.670 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -542.839684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839684 (E_RNA) where: Base-Base interactions energy: -362.026 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.033 local terms energy: -180.780914 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -45.392 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -533.997759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.997759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997759 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.941 local terms energy: -176.654397 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -515.054597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.054597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.054597 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.731 local terms energy: -164.878392 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -482.248703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.248703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.248703 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -132.682 Base-Backbone interact. energy: -0.669 local terms energy: -155.114439 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -432.823245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.823245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.823245 (E_RNA) where: Base-Base interactions energy: -272.813 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.440 local terms energy: -159.569716 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -726.832547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.832547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.832547 (E_RNA) where: Base-Base interactions energy: -500.820 where: short stacking energy: -236.995 Base-Backbone interact. energy: -0.854 local terms energy: -225.159032 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -723.357713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.357713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.357713 (E_RNA) where: Base-Base interactions energy: -488.993 where: short stacking energy: -228.837 Base-Backbone interact. energy: -0.173 local terms energy: -234.191034 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -698.202181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.202181 (E_RNA) where: Base-Base interactions energy: -480.367 where: short stacking energy: -210.146 Base-Backbone interact. energy: -0.159 local terms energy: -217.675934 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -61.532 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -657.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.110582 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -206.088 Base-Backbone interact. energy: 1.012 local terms energy: -208.092910 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -54.754 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -656.811734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.811734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.811734 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -191.344 Base-Backbone interact. energy: 0.309 local terms energy: -212.389717 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -28.202 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: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -528.543124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.543124 (E_RNA) where: Base-Base interactions energy: -342.665 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.518 local terms energy: -185.359860 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -40.252 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -503.278688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.278688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278688 (E_RNA) where: Base-Base interactions energy: -333.845 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.556 local terms energy: -168.878329 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -23.018 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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -485.406949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.406949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.406949 (E_RNA) where: Base-Base interactions energy: -326.237 where: short stacking energy: -144.301 Base-Backbone interact. energy: -1.153 local terms energy: -158.017431 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -32.094 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -452.110436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.110436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.110436 (E_RNA) where: Base-Base interactions energy: -301.723 where: short stacking energy: -132.714 Base-Backbone interact. energy: 2.022 local terms energy: -152.409786 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -453.822631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.822631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.822631 (E_RNA) where: Base-Base interactions energy: -303.681 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.563 local terms energy: -149.578491 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -25.050 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -733.271426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.271426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.271426 (E_RNA) where: Base-Base interactions energy: -490.419 where: short stacking energy: -230.730 Base-Backbone interact. energy: -0.192 local terms energy: -242.661184 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -68.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -712.226752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.226752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.226752 (E_RNA) where: Base-Base interactions energy: -493.412 where: short stacking energy: -229.638 Base-Backbone interact. energy: -0.256 local terms energy: -218.558804 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -65.952 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -679.836579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.836579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.836579 (E_RNA) where: Base-Base interactions energy: -466.662 where: short stacking energy: -208.280 Base-Backbone interact. energy: 0.115 local terms energy: -213.289577 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -683.956648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.956648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.956648 (E_RNA) where: Base-Base interactions energy: -452.984 where: short stacking energy: -206.095 Base-Backbone interact. energy: -0.816 local terms energy: -230.156636 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -643.754067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.754067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.754067 (E_RNA) where: Base-Base interactions energy: -454.955 where: short stacking energy: -206.900 Base-Backbone interact. energy: -0.859 local terms energy: -187.940399 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -528.831866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.831866 (E_RNA) where: Base-Base interactions energy: -357.930 where: short stacking energy: -168.927 Base-Backbone interact. energy: -1.312 local terms energy: -169.590406 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -507.629930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.629930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629930 (E_RNA) where: Base-Base interactions energy: -355.251 where: short stacking energy: -157.788 Base-Backbone interact. energy: -1.457 local terms energy: -150.921198 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -431.097770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.097770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.097770 (E_RNA) where: Base-Base interactions energy: -283.082 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.934 local terms energy: -147.082703 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -33.154 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -477.001414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.001414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.001414 (E_RNA) where: Base-Base interactions energy: -316.984 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.461 local terms energy: -159.557056 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -32.842 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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -452.633685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.633685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.633685 (E_RNA) where: Base-Base interactions energy: -291.879 where: short stacking energy: -113.028 Base-Backbone interact. energy: 0.670 local terms energy: -161.425081 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -21.274 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -722.682279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.682279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.682279 (E_RNA) where: Base-Base interactions energy: -502.238 where: short stacking energy: -238.405 Base-Backbone interact. energy: -0.193 local terms energy: -220.251196 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -727.299669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.299669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.299669 (E_RNA) where: Base-Base interactions energy: -492.581 where: short stacking energy: -233.528 Base-Backbone interact. energy: -0.103 local terms energy: -234.615433 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -687.312225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.312225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.312225 (E_RNA) where: Base-Base interactions energy: -472.827 where: short stacking energy: -216.802 Base-Backbone interact. energy: -0.152 local terms energy: -214.333182 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -656.924084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.924084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.924084 (E_RNA) where: Base-Base interactions energy: -459.055 where: short stacking energy: -212.788 Base-Backbone interact. energy: -0.539 local terms energy: -197.330384 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -57.541 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -648.630572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.630572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.630572 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -200.518 Base-Backbone interact. energy: -0.605 local terms energy: -208.281006 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -60.932 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -527.070447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.070447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070447 (E_RNA) where: Base-Base interactions energy: -343.282 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.215 local terms energy: -183.573200 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -37.430 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: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -465.285147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.285147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.285147 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.208 local terms energy: -164.923408 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -501.353042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.353042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.353042 (E_RNA) where: Base-Base interactions energy: -334.383 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.761 local terms energy: -166.208893 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -43.005 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -475.968932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.968932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.968932 (E_RNA) where: Base-Base interactions energy: -316.499 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.964 local terms energy: -158.505386 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -30.944 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -480.368535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.368535 (E_RNA) where: Base-Base interactions energy: -317.884 where: short stacking energy: -129.842 Base-Backbone interact. energy: -1.034 local terms energy: -161.451167 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -28.168 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -727.678681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.678681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.678681 (E_RNA) where: Base-Base interactions energy: -501.107 where: short stacking energy: -234.975 Base-Backbone interact. energy: 0.248 local terms energy: -226.819413 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -33.982 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -717.365517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.365517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.365517 (E_RNA) where: Base-Base interactions energy: -488.350 where: short stacking energy: -234.218 Base-Backbone interact. energy: -0.066 local terms energy: -228.950213 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -66.497 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -692.304010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.304010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.304010 (E_RNA) where: Base-Base interactions energy: -486.218 where: short stacking energy: -223.864 Base-Backbone interact. energy: -0.540 local terms energy: -205.545392 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -673.931446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.931446 (E_RNA) where: Base-Base interactions energy: -465.610 where: short stacking energy: -212.684 Base-Backbone interact. energy: -0.145 local terms energy: -208.176247 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -65.648 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -635.804071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.804071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.804071 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -191.467 Base-Backbone interact. energy: -1.144 local terms energy: -203.151942 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -527.598886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.598886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.598886 (E_RNA) where: Base-Base interactions energy: -352.587 where: short stacking energy: -157.734 Base-Backbone interact. energy: 0.901 local terms energy: -175.912919 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -438.583683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.583683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.583683 (E_RNA) where: Base-Base interactions energy: -272.996 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.920 local terms energy: -164.667612 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -33.817 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -502.127006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.127006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.127006 (E_RNA) where: Base-Base interactions energy: -339.579 where: short stacking energy: -139.123 Base-Backbone interact. energy: -1.451 local terms energy: -161.096625 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -34.404 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -476.360472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.360472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.360472 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -134.759 Base-Backbone interact. energy: 1.220 local terms energy: -169.463186 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -25.947 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -450.751793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.751793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.751793 (E_RNA) where: Base-Base interactions energy: -300.716 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.445 local terms energy: -149.590666 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -732.378671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.378671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.378671 (E_RNA) where: Base-Base interactions energy: -496.811 where: short stacking energy: -237.126 Base-Backbone interact. energy: -1.165 local terms energy: -234.402503 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -68.693 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -718.407868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.407868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.407868 (E_RNA) where: Base-Base interactions energy: -482.391 where: short stacking energy: -232.698 Base-Backbone interact. energy: -0.096 local terms energy: -235.921526 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -67.359 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -717.304057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.304057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.304057 (E_RNA) where: Base-Base interactions energy: -494.968 where: short stacking energy: -233.797 Base-Backbone interact. energy: -0.174 local terms energy: -222.162383 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -27.564 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -668.902862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.902862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.902862 (E_RNA) where: Base-Base interactions energy: -446.540 where: short stacking energy: -204.062 Base-Backbone interact. energy: -0.717 local terms energy: -221.646317 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -63.357 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -632.081467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.081467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.081467 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.917 local terms energy: -205.574826 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -54.891 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: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -524.325650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.325650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325650 (E_RNA) where: Base-Base interactions energy: -356.488 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.466 local terms energy: -167.371814 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -541.103761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.103761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.103761 (E_RNA) where: Base-Base interactions energy: -363.816 where: short stacking energy: -173.940 Base-Backbone interact. energy: 2.228 local terms energy: -179.516054 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -446.666038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.666038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.666038 (E_RNA) where: Base-Base interactions energy: -266.070 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.399 local terms energy: -180.196684 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -26.989 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -476.854180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854180 (E_RNA) where: Base-Base interactions energy: -317.988 where: short stacking energy: -130.415 Base-Backbone interact. energy: 0.591 local terms energy: -159.456980 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -30.817 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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -452.203408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.203408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.203408 (E_RNA) where: Base-Base interactions energy: -307.716 where: short stacking energy: -129.712 Base-Backbone interact. energy: -2.783 local terms energy: -141.703531 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -24.380 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -721.501103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.501103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.501103 (E_RNA) where: Base-Base interactions energy: -491.149 where: short stacking energy: -226.016 Base-Backbone interact. energy: -0.374 local terms energy: -229.978893 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -711.352142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.352142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.352142 (E_RNA) where: Base-Base interactions energy: -488.454 where: short stacking energy: -225.391 Base-Backbone interact. energy: -1.028 local terms energy: -221.869866 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -697.087990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.087990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.087990 (E_RNA) where: Base-Base interactions energy: -488.859 where: short stacking energy: -237.104 Base-Backbone interact. energy: -0.072 local terms energy: -208.156692 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -63.623 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -683.537810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.537810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.537810 (E_RNA) where: Base-Base interactions energy: -469.607 where: short stacking energy: -223.393 Base-Backbone interact. energy: -0.060 local terms energy: -213.870178 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -67.093 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: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -628.713385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.713385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.713385 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -186.691 Base-Backbone interact. energy: -0.533 local terms energy: -205.388471 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -529.099841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099841 (E_RNA) where: Base-Base interactions energy: -348.617 where: short stacking energy: -155.160 Base-Backbone interact. energy: 0.627 local terms energy: -181.109449 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -524.867082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.867082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867082 (E_RNA) where: Base-Base interactions energy: -360.878 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.483 local terms energy: -163.505551 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -37.424 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -449.750812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.750812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.750812 (E_RNA) where: Base-Base interactions energy: -278.870 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.248 local terms energy: -170.632615 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -26.507 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -467.157196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.157196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.157196 (E_RNA) where: Base-Base interactions energy: -315.405 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.609 local terms energy: -151.143264 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -24.907 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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -441.879016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.879016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.879016 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.745 local terms energy: -147.433244 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -729.420498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.420498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.420498 (E_RNA) where: Base-Base interactions energy: -498.377 where: short stacking energy: -227.236 Base-Backbone interact. energy: -0.397 local terms energy: -230.646321 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -65.114 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -708.029998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.029998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.029998 (E_RNA) where: Base-Base interactions energy: -478.683 where: short stacking energy: -217.182 Base-Backbone interact. energy: -0.045 local terms energy: -229.302313 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -693.872378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.872378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.872378 (E_RNA) where: Base-Base interactions energy: -481.268 where: short stacking energy: -223.024 Base-Backbone interact. energy: -1.244 local terms energy: -211.360167 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -66.092 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -671.054272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.054272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.054272 (E_RNA) where: Base-Base interactions energy: -470.553 where: short stacking energy: -207.798 Base-Backbone interact. energy: -0.983 local terms energy: -199.518239 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -56.993 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -638.252787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.252787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.252787 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -205.264 Base-Backbone interact. energy: 0.433 local terms energy: -184.086751 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -513.750966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.750966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.750966 (E_RNA) where: Base-Base interactions energy: -326.667 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.178 local terms energy: -186.906774 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -35.638 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: 74 Temperature: 1.200000 Total energy: -527.697736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697736 (E_RNA) where: Base-Base interactions energy: -358.072 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.183 local terms energy: -169.442522 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -448.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.576556 (E_RNA) where: Base-Base interactions energy: -277.591 where: short stacking energy: -130.774 Base-Backbone interact. energy: -1.061 local terms energy: -169.924831 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -34.532 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -492.326898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.326898 (E_RNA) where: Base-Base interactions energy: -313.286 where: short stacking energy: -137.848 Base-Backbone interact. energy: -1.326 local terms energy: -177.715095 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -30.515 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -435.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.309927 (E_RNA) where: Base-Base interactions energy: -291.936 where: short stacking energy: -116.895 Base-Backbone interact. energy: -0.463 local terms energy: -142.910877 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -735.036217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.036217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.036217 (E_RNA) where: Base-Base interactions energy: -502.065 where: short stacking energy: -222.639 Base-Backbone interact. energy: -0.433 local terms energy: -232.538573 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -722.421671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.421671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.421671 (E_RNA) where: Base-Base interactions energy: -502.880 where: short stacking energy: -234.445 Base-Backbone interact. energy: -0.076 local terms energy: -219.465282 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -61.742 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -702.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.414257 (E_RNA) where: Base-Base interactions energy: -473.690 where: short stacking energy: -210.868 Base-Backbone interact. energy: -0.440 local terms energy: -228.284576 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -58.894 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -693.082916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.082916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.082916 (E_RNA) where: Base-Base interactions energy: -469.174 where: short stacking energy: -226.346 Base-Backbone interact. energy: 1.614 local terms energy: -225.523542 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -67.227 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -653.225822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.225822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.225822 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -203.542 Base-Backbone interact. energy: -0.321 local terms energy: -198.066307 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -543.688233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688233 (E_RNA) where: Base-Base interactions energy: -358.913 where: short stacking energy: -157.057 Base-Backbone interact. energy: -1.242 local terms energy: -183.533465 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -35.742 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -490.424616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.424616 (E_RNA) where: Base-Base interactions energy: -321.905 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.978 local terms energy: -167.541614 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -31.449 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: 75 Temperature: 1.250000 Total energy: -487.760591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.760591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760591 (E_RNA) where: Base-Base interactions energy: -324.821 where: short stacking energy: -136.750 Base-Backbone interact. energy: -1.090 local terms energy: -161.849747 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -25.630 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -434.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.128159 (E_RNA) where: Base-Base interactions energy: -278.714 where: short stacking energy: -132.526 Base-Backbone interact. energy: 0.583 local terms energy: -155.997353 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -28.874 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -464.936563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.936563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.936563 (E_RNA) where: Base-Base interactions energy: -314.287 where: short stacking energy: -135.675 Base-Backbone interact. energy: 0.185 local terms energy: -150.834571 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -28.914 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -725.988107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.988107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.988107 (E_RNA) where: Base-Base interactions energy: -490.615 where: short stacking energy: -226.795 Base-Backbone interact. energy: -0.443 local terms energy: -234.930297 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -731.566685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.566685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.566685 (E_RNA) where: Base-Base interactions energy: -497.149 where: short stacking energy: -230.247 Base-Backbone interact. energy: -0.155 local terms energy: -234.262967 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -697.811953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.811953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.811953 (E_RNA) where: Base-Base interactions energy: -480.117 where: short stacking energy: -225.885 Base-Backbone interact. energy: -0.114 local terms energy: -217.580890 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -673.066563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.066563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.066563 (E_RNA) where: Base-Base interactions energy: -461.377 where: short stacking energy: -201.676 Base-Backbone interact. energy: 1.495 local terms energy: -213.184842 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -59.286 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: 76 Temperature: 1.100000 Total energy: -641.349596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.349596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.349596 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -187.734 Base-Backbone interact. energy: 1.326 local terms energy: -198.372088 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -47.925 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -540.177185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.177185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177185 (E_RNA) where: Base-Base interactions energy: -368.285 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.286 local terms energy: -171.605746 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -38.140 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -504.372721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372721 (E_RNA) where: Base-Base interactions energy: -326.066 where: short stacking energy: -145.771 Base-Backbone interact. energy: 1.095 local terms energy: -179.401382 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -475.592721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592721 (E_RNA) where: Base-Base interactions energy: -318.260 where: short stacking energy: -151.770 Base-Backbone interact. energy: -1.138 local terms energy: -156.194541 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -467.692441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.692441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.692441 (E_RNA) where: Base-Base interactions energy: -297.848 where: short stacking energy: -134.759 Base-Backbone interact. energy: 1.100 local terms energy: -170.944438 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -26.715 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -415.324497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.324497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.324497 (E_RNA) where: Base-Base interactions energy: -278.578 where: short stacking energy: -127.504 Base-Backbone interact. energy: -0.310 local terms energy: -136.436945 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -730.156923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.156923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.156923 (E_RNA) where: Base-Base interactions energy: -502.013 where: short stacking energy: -228.950 Base-Backbone interact. energy: -0.916 local terms energy: -227.227681 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -64.305 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -716.614871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.614871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.614871 (E_RNA) where: Base-Base interactions energy: -494.963 where: short stacking energy: -221.992 Base-Backbone interact. energy: -0.133 local terms energy: -221.518027 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -685.177909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.177909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.177909 (E_RNA) where: Base-Base interactions energy: -465.792 where: short stacking energy: -215.935 Base-Backbone interact. energy: -0.904 local terms energy: -218.482139 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -60.513 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: 77 Temperature: 1.050000 Total energy: -687.695081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.695081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.695081 (E_RNA) where: Base-Base interactions energy: -467.475 where: short stacking energy: -214.692 Base-Backbone interact. energy: 0.042 local terms energy: -220.261904 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -30.661 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -663.131526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.131526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.131526 (E_RNA) where: Base-Base interactions energy: -460.598 where: short stacking energy: -206.342 Base-Backbone interact. energy: -0.117 local terms energy: -202.417123 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -545.757118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.757118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757118 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.052 local terms energy: -170.060426 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -44.565 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -510.133194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.133194 (E_RNA) where: Base-Base interactions energy: -334.221 where: short stacking energy: -137.055 Base-Backbone interact. energy: -1.124 local terms energy: -174.789114 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -496.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993360 (E_RNA) where: Base-Base interactions energy: -331.519 where: short stacking energy: -131.244 Base-Backbone interact. energy: 2.088 local terms energy: -167.562287 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -458.615943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.615943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.615943 (E_RNA) where: Base-Base interactions energy: -294.120 where: short stacking energy: -128.830 Base-Backbone interact. energy: 0.679 local terms energy: -165.175089 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -415.809776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.809776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.809776 (E_RNA) where: Base-Base interactions energy: -267.575 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.809 local terms energy: -149.044396 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -733.649836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.649836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.649836 (E_RNA) where: Base-Base interactions energy: -505.571 where: short stacking energy: -228.994 Base-Backbone interact. energy: -0.168 local terms energy: -227.910661 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -737.084264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.084264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.084264 (E_RNA) where: Base-Base interactions energy: -498.738 where: short stacking energy: -227.108 Base-Backbone interact. energy: -0.396 local terms energy: -237.949724 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -69.250 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -700.793049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.793049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.793049 (E_RNA) where: Base-Base interactions energy: -485.606 where: short stacking energy: -222.589 Base-Backbone interact. energy: -0.007 local terms energy: -215.180414 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -683.481188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.481188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.481188 (E_RNA) where: Base-Base interactions energy: -468.220 where: short stacking energy: -225.052 Base-Backbone interact. energy: -0.006 local terms energy: -215.255184 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -64.676 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -645.990549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.990549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.990549 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -189.019 Base-Backbone interact. energy: 0.725 local terms energy: -206.645685 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -56.103 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -527.642477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642477 (E_RNA) where: Base-Base interactions energy: -345.965 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.707 local terms energy: -180.970559 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -37.650 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -510.079262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.079262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.079262 (E_RNA) where: Base-Base interactions energy: -352.280 where: short stacking energy: -148.208 Base-Backbone interact. energy: 2.696 local terms energy: -160.495093 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -37.395 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -500.263216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263216 (E_RNA) where: Base-Base interactions energy: -345.525 where: short stacking energy: -144.119 Base-Backbone interact. energy: 3.709 local terms energy: -158.447258 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.359 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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -475.643310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.643310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643310 (E_RNA) where: Base-Base interactions energy: -314.709 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.626 local terms energy: -160.308110 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -41.546 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -409.620327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.620327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.620327 (E_RNA) where: Base-Base interactions energy: -269.467 where: short stacking energy: -118.339 Base-Backbone interact. energy: -1.214 local terms energy: -138.939852 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -26.254 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -725.662124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.662124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.662124 (E_RNA) where: Base-Base interactions energy: -491.028 where: short stacking energy: -224.876 Base-Backbone interact. energy: -0.503 local terms energy: -234.130577 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -64.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -695.532910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.532910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.532910 (E_RNA) where: Base-Base interactions energy: -479.089 where: short stacking energy: -225.395 Base-Backbone interact. energy: -0.298 local terms energy: -216.146250 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -694.787203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.787203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.787203 (E_RNA) where: Base-Base interactions energy: -487.028 where: short stacking energy: -221.624 Base-Backbone interact. energy: -0.884 local terms energy: -206.875427 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -62.961 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: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -665.554393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.554393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.554393 (E_RNA) where: Base-Base interactions energy: -455.495 where: short stacking energy: -202.834 Base-Backbone interact. energy: -0.162 local terms energy: -209.896504 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -60.468 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -651.485740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.485740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.485740 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -211.205 Base-Backbone interact. energy: -0.600 local terms energy: -200.985760 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -55.188 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -530.891300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.891300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891300 (E_RNA) where: Base-Base interactions energy: -360.952 where: short stacking energy: -155.795 Base-Backbone interact. energy: 0.185 local terms energy: -170.124924 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -512.969160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.969160 (E_RNA) where: Base-Base interactions energy: -339.455 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.501 local terms energy: -173.013435 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -504.553195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.553195 (E_RNA) where: Base-Base interactions energy: -339.330 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.740 local terms energy: -164.483292 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -36.009 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -486.005907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.005907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.005907 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.248 local terms energy: -170.906471 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -407.272661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.272661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272661 (E_RNA) where: Base-Base interactions energy: -247.206 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.601 local terms energy: -159.465438 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -737.478949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.478949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.478949 (E_RNA) where: Base-Base interactions energy: -502.377 where: short stacking energy: -231.825 Base-Backbone interact. energy: -0.329 local terms energy: -234.772559 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -718.345090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.345090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.345090 (E_RNA) where: Base-Base interactions energy: -480.825 where: short stacking energy: -224.972 Base-Backbone interact. energy: -1.524 local terms energy: -235.996381 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -695.025370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.025370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.025370 (E_RNA) where: Base-Base interactions energy: -472.478 where: short stacking energy: -219.160 Base-Backbone interact. energy: -0.298 local terms energy: -222.249230 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -65.604 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -675.377523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.377523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.377523 (E_RNA) where: Base-Base interactions energy: -466.754 where: short stacking energy: -217.009 Base-Backbone interact. energy: -0.329 local terms energy: -208.295055 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -62.916 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -653.336682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.336682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.336682 (E_RNA) where: Base-Base interactions energy: -449.793 where: short stacking energy: -202.570 Base-Backbone interact. energy: -0.049 local terms energy: -203.495437 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -22.709 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -526.976567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.976567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.976567 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.107 local terms energy: -180.336377 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -533.472858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.472858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.472858 (E_RNA) where: Base-Base interactions energy: -342.150 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.715 local terms energy: -190.608391 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -497.647653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.647653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.647653 (E_RNA) where: Base-Base interactions energy: -334.496 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.817 local terms energy: -162.334752 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -408.375366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.375366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.375366 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -112.153 Base-Backbone interact. energy: 0.423 local terms energy: -156.326294 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -25.197 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -461.142515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.142515 (E_RNA) where: Base-Base interactions energy: -315.793 where: short stacking energy: -132.028 Base-Backbone interact. energy: 2.631 local terms energy: -147.980601 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -732.288998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.288998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.288998 (E_RNA) where: Base-Base interactions energy: -503.246 where: short stacking energy: -228.708 Base-Backbone interact. energy: -0.869 local terms energy: -228.174218 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -66.658 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -703.145473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.145473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.145473 (E_RNA) where: Base-Base interactions energy: -474.102 where: short stacking energy: -224.288 Base-Backbone interact. energy: 0.302 local terms energy: -229.345014 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -706.617593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.617593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617593 (E_RNA) where: Base-Base interactions energy: -483.350 where: short stacking energy: -228.410 Base-Backbone interact. energy: -0.057 local terms energy: -223.210749 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -66.165 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -673.812402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.812402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.812402 (E_RNA) where: Base-Base interactions energy: -454.668 where: short stacking energy: -204.289 Base-Backbone interact. energy: -0.207 local terms energy: -218.937930 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -55.164 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: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -636.954429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.954429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.954429 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -200.619 Base-Backbone interact. energy: -0.005 local terms energy: -194.941437 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -58.218 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -555.821162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.821162 (E_RNA) where: Base-Base interactions energy: -363.035 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.202 local terms energy: -192.583896 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -47.817 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -517.719691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.719691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.719691 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.549 local terms energy: -182.290121 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -41.395 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -451.382907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.382907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.382907 (E_RNA) where: Base-Base interactions energy: -279.158 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.159 local terms energy: -172.065435 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -471.907045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.907045 (E_RNA) where: Base-Base interactions energy: -323.189 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.961 local terms energy: -147.756914 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -471.674109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.674109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.674109 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -138.369 Base-Backbone interact. energy: 2.404 local terms energy: -144.748012 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -733.206931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.206931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.206931 (E_RNA) where: Base-Base interactions energy: -490.949 where: short stacking energy: -228.650 Base-Backbone interact. energy: -0.125 local terms energy: -242.132645 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -39.448 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: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -684.149747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.149747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.149747 (E_RNA) where: Base-Base interactions energy: -469.054 where: short stacking energy: -209.260 Base-Backbone interact. energy: 2.483 local terms energy: -217.578936 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -703.147607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.147607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.147607 (E_RNA) where: Base-Base interactions energy: -480.819 where: short stacking energy: -222.712 Base-Backbone interact. energy: -0.877 local terms energy: -221.450871 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -66.442 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -673.932331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.932331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.932331 (E_RNA) where: Base-Base interactions energy: -468.207 where: short stacking energy: -216.088 Base-Backbone interact. energy: -0.282 local terms energy: -205.442736 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -60.091 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -624.293517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.293517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.293517 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -207.766 Base-Backbone interact. energy: 0.030 local terms energy: -183.689154 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -526.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.227958 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.124 local terms energy: -183.460146 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -515.771292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.771292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771292 (E_RNA) where: Base-Base interactions energy: -346.042 where: short stacking energy: -155.305 Base-Backbone interact. energy: -1.738 local terms energy: -167.991484 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -37.890 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -438.879204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.879204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.879204 (E_RNA) where: Base-Base interactions energy: -284.437 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.448 local terms energy: -154.889799 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -474.798786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.798786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.798786 (E_RNA) where: Base-Base interactions energy: -322.712 where: short stacking energy: -141.935 Base-Backbone interact. energy: 0.244 local terms energy: -152.330681 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -477.341609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.341609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.341609 (E_RNA) where: Base-Base interactions energy: -308.362 where: short stacking energy: -131.727 Base-Backbone interact. energy: 0.910 local terms energy: -169.889057 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -30.185 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -739.255978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.255978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.255978 (E_RNA) where: Base-Base interactions energy: -494.853 where: short stacking energy: -240.323 Base-Backbone interact. energy: -0.622 local terms energy: -243.781213 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -70.756 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -716.606427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.606427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.606427 (E_RNA) where: Base-Base interactions energy: -492.745 where: short stacking energy: -236.715 Base-Backbone interact. energy: 1.175 local terms energy: -225.036002 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -68.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -673.411933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.411933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.411933 (E_RNA) where: Base-Base interactions energy: -459.448 where: short stacking energy: -212.082 Base-Backbone interact. energy: -0.557 local terms energy: -213.407456 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -664.727922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.727922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.727922 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -206.321 Base-Backbone interact. energy: -0.323 local terms energy: -224.190110 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -656.742515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.742515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.742515 (E_RNA) where: Base-Base interactions energy: -455.924 where: short stacking energy: -208.459 Base-Backbone interact. energy: -0.072 local terms energy: -200.746658 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -60.634 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -504.022946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022946 (E_RNA) where: Base-Base interactions energy: -328.974 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.539 local terms energy: -174.509375 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -519.467070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.467070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467070 (E_RNA) where: Base-Base interactions energy: -350.365 where: short stacking energy: -159.500 Base-Backbone interact. energy: 0.576 local terms energy: -169.677880 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -42.284 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -491.659500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659500 (E_RNA) where: Base-Base interactions energy: -313.794 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.246 local terms energy: -177.619837 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -451.705724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.705724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.705724 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.479 local terms energy: -174.457667 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -33.699 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -457.714323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.714323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.714323 (E_RNA) where: Base-Base interactions energy: -311.328 where: short stacking energy: -137.232 Base-Backbone interact. energy: 1.297 local terms energy: -147.682576 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -733.719684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.719684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.719684 (E_RNA) where: Base-Base interactions energy: -494.940 where: short stacking energy: -231.556 Base-Backbone interact. energy: -0.237 local terms energy: -238.543244 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -713.126069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.126069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.126069 (E_RNA) where: Base-Base interactions energy: -487.401 where: short stacking energy: -226.451 Base-Backbone interact. energy: -0.714 local terms energy: -225.011551 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -36.488 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -689.630219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.630219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.630219 (E_RNA) where: Base-Base interactions energy: -462.258 where: short stacking energy: -219.326 Base-Backbone interact. energy: 0.489 local terms energy: -227.860546 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -671.199169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.199169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.199169 (E_RNA) where: Base-Base interactions energy: -471.359 where: short stacking energy: -213.043 Base-Backbone interact. energy: -0.448 local terms energy: -199.392055 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -29.800 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -542.789050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789050 (E_RNA) where: Base-Base interactions energy: -350.748 where: short stacking energy: -163.914 Base-Backbone interact. energy: -1.057 local terms energy: -190.983763 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -45.781 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: 84 Temperature: 1.150000 Total energy: -646.634766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.634766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.634766 (E_RNA) where: Base-Base interactions energy: -453.169 where: short stacking energy: -205.247 Base-Backbone interact. energy: -0.416 local terms energy: -193.049220 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -52.295 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -511.586231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.586231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.586231 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.235 local terms energy: -160.602690 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -38.924 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -512.069495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069495 (E_RNA) where: Base-Base interactions energy: -332.719 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.350 local terms energy: -178.999853 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -32.882 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -483.278867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.278867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278867 (E_RNA) where: Base-Base interactions energy: -315.651 where: short stacking energy: -141.765 Base-Backbone interact. energy: -1.513 local terms energy: -166.114451 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -444.599715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.599715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.599715 (E_RNA) where: Base-Base interactions energy: -285.546 where: short stacking energy: -122.015 Base-Backbone interact. energy: 0.524 local terms energy: -159.577811 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -731.593465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.593465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.593465 (E_RNA) where: Base-Base interactions energy: -507.927 where: short stacking energy: -237.170 Base-Backbone interact. energy: -0.011 local terms energy: -223.655046 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -66.778 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -688.329121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.329121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.329121 (E_RNA) where: Base-Base interactions energy: -459.684 where: short stacking energy: -216.328 Base-Backbone interact. energy: -0.036 local terms energy: -228.609234 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -705.028241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.028241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.028241 (E_RNA) where: Base-Base interactions energy: -484.939 where: short stacking energy: -225.138 Base-Backbone interact. energy: -0.269 local terms energy: -219.820401 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -65.389 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -665.561586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.561586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.561586 (E_RNA) where: Base-Base interactions energy: -457.766 where: short stacking energy: -202.716 Base-Backbone interact. energy: -0.490 local terms energy: -207.304994 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -535.029895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.029895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029895 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -165.155 Base-Backbone interact. energy: 2.037 local terms energy: -177.914591 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -632.722329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.722329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.722329 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -194.628 Base-Backbone interact. energy: -0.849 local terms energy: -206.064370 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -523.377226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.377226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377226 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.662 local terms energy: -164.276881 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -35.831 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -509.313142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.313142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.313142 (E_RNA) where: Base-Base interactions energy: -346.193 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.741 local terms energy: -162.378526 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -41.507 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -469.792318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.792318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.792318 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -125.901 Base-Backbone interact. energy: -1.312 local terms energy: -152.583680 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -414.119661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.119661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.119661 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -129.308 Base-Backbone interact. energy: -1.832 local terms energy: -147.146465 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -740.719123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.719123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.719123 (E_RNA) where: Base-Base interactions energy: -497.018 where: short stacking energy: -225.543 Base-Backbone interact. energy: -0.398 local terms energy: -243.303413 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -67.348 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: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -701.522919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.522919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.522919 (E_RNA) where: Base-Base interactions energy: -481.963 where: short stacking energy: -228.849 Base-Backbone interact. energy: -0.969 local terms energy: -218.591008 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -63.263 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -695.404748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.404748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.404748 (E_RNA) where: Base-Base interactions energy: -479.273 where: short stacking energy: -221.001 Base-Backbone interact. energy: -0.372 local terms energy: -215.760098 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -655.796408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.796408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.796408 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -201.489 Base-Backbone interact. energy: -0.208 local terms energy: -214.241160 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -55.169 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: 86 Temperature: 1.100000 Total energy: -658.187075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.187075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.187075 (E_RNA) where: Base-Base interactions energy: -468.185 where: short stacking energy: -211.787 Base-Backbone interact. energy: -0.382 local terms energy: -189.619967 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -531.442267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442267 (E_RNA) where: Base-Base interactions energy: -344.802 where: short stacking energy: -150.283 Base-Backbone interact. energy: -2.364 local terms energy: -184.276907 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -496.902454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.902454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.902454 (E_RNA) where: Base-Base interactions energy: -347.480 where: short stacking energy: -160.305 Base-Backbone interact. energy: 0.523 local terms energy: -149.945428 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -34.397 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: 86 Temperature: 1.250000 Total energy: -509.508647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.508647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.508647 (E_RNA) where: Base-Base interactions energy: -339.985 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.863 local terms energy: -168.660743 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -481.869457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.869457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.869457 (E_RNA) where: Base-Base interactions energy: -310.793 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.342 local terms energy: -170.734611 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -416.415301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.415301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.415301 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.680 local terms energy: -151.535829 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -31.554 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -726.067924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.067924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.067924 (E_RNA) where: Base-Base interactions energy: -504.509 where: short stacking energy: -236.243 Base-Backbone interact. energy: 0.274 local terms energy: -221.832478 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -718.373729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.373729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.373729 (E_RNA) where: Base-Base interactions energy: -496.869 where: short stacking energy: -230.775 Base-Backbone interact. energy: -0.214 local terms energy: -221.291211 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -700.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.433957 (E_RNA) where: Base-Base interactions energy: -477.997 where: short stacking energy: -221.116 Base-Backbone interact. energy: 0.675 local terms energy: -223.111639 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -66.118 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -689.046023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.046023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.046023 (E_RNA) where: Base-Base interactions energy: -475.215 where: short stacking energy: -222.081 Base-Backbone interact. energy: -0.967 local terms energy: -212.863794 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -628.515805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.515805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.515805 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.299 local terms energy: -196.140972 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -56.046 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -520.138299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.138299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.138299 (E_RNA) where: Base-Base interactions energy: -342.357 where: short stacking energy: -166.152 Base-Backbone interact. energy: -1.122 local terms energy: -176.659144 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -524.268485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.268485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268485 (E_RNA) where: Base-Base interactions energy: -350.568 where: short stacking energy: -166.671 Base-Backbone interact. energy: 0.229 local terms energy: -173.929791 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -44.078 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -475.384712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.384712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.384712 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.608 local terms energy: -157.933948 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -30.732 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: 87 Temperature: 1.300000 Total energy: -494.152010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.152010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152010 (E_RNA) where: Base-Base interactions energy: -326.297 where: short stacking energy: -131.824 Base-Backbone interact. energy: 0.213 local terms energy: -168.068215 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -29.958 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -396.768985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.768985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.768985 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.441 local terms energy: -149.632033 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -720.264293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.264293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.264293 (E_RNA) where: Base-Base interactions energy: -485.036 where: short stacking energy: -226.672 Base-Backbone interact. energy: 0.304 local terms energy: -235.532632 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -67.843 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -733.342671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.342671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.342671 (E_RNA) where: Base-Base interactions energy: -502.770 where: short stacking energy: -231.017 Base-Backbone interact. energy: -0.441 local terms energy: -230.131981 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -66.355 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -697.175332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.175332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.175332 (E_RNA) where: Base-Base interactions energy: -488.190 where: short stacking energy: -218.938 Base-Backbone interact. energy: -1.349 local terms energy: -207.635799 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -675.603850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.603850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.603850 (E_RNA) where: Base-Base interactions energy: -455.653 where: short stacking energy: -201.175 Base-Backbone interact. energy: -0.637 local terms energy: -219.313483 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -665.423814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.423814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.423814 (E_RNA) where: Base-Base interactions energy: -459.648 where: short stacking energy: -213.497 Base-Backbone interact. energy: -0.859 local terms energy: -204.916813 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -501.135978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.135978 (E_RNA) where: Base-Base interactions energy: -331.494 where: short stacking energy: -149.298 Base-Backbone interact. energy: -1.002 local terms energy: -168.639918 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -523.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671338 (E_RNA) where: Base-Base interactions energy: -335.880 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.196 local terms energy: -187.595130 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -493.313168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313168 (E_RNA) where: Base-Base interactions energy: -345.160 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.741 local terms energy: -147.412432 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -32.644 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -484.382978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.382978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.382978 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -153.251 Base-Backbone interact. energy: -1.018 local terms energy: -151.444679 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -25.126 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -459.799190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.799190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.799190 (E_RNA) where: Base-Base interactions energy: -310.903 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.557 local terms energy: -148.339846 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -725.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.687311 (E_RNA) where: Base-Base interactions energy: -499.807 where: short stacking energy: -233.097 Base-Backbone interact. energy: -1.763 local terms energy: -224.117396 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -57.028 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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -716.057257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.057257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.057257 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -221.516 Base-Backbone interact. energy: -0.162 local terms energy: -235.126713 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -68.513 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -682.426544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.426544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.426544 (E_RNA) where: Base-Base interactions energy: -473.220 where: short stacking energy: -211.702 Base-Backbone interact. energy: -0.431 local terms energy: -208.774835 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -60.343 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -694.669982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.669982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.669982 (E_RNA) where: Base-Base interactions energy: -470.967 where: short stacking energy: -215.594 Base-Backbone interact. energy: -0.269 local terms energy: -223.434691 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -58.851 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -666.670069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.670069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.670069 (E_RNA) where: Base-Base interactions energy: -454.191 where: short stacking energy: -199.319 Base-Backbone interact. energy: -0.107 local terms energy: -212.372340 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -57.834 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -518.590790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.590790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.590790 (E_RNA) where: Base-Base interactions energy: -339.169 where: short stacking energy: -154.740 Base-Backbone interact. energy: 1.934 local terms energy: -181.356069 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -517.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915727 (E_RNA) where: Base-Base interactions energy: -354.700 where: short stacking energy: -157.577 Base-Backbone interact. energy: 0.148 local terms energy: -163.363692 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -481.803792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.803792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.803792 (E_RNA) where: Base-Base interactions energy: -327.975 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.326 local terms energy: -153.503523 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -464.632341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.632341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.632341 (E_RNA) where: Base-Base interactions energy: -310.161 where: short stacking energy: -148.496 Base-Backbone interact. energy: 0.996 local terms energy: -155.467864 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -459.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.991083 (E_RNA) where: Base-Base interactions energy: -306.071 where: short stacking energy: -137.759 Base-Backbone interact. energy: 1.053 local terms energy: -154.973337 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -719.954788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.954788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.954788 (E_RNA) where: Base-Base interactions energy: -495.655 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.023 local terms energy: -224.276912 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -727.139861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.139861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.139861 (E_RNA) where: Base-Base interactions energy: -487.333 where: short stacking energy: -233.195 Base-Backbone interact. energy: -0.111 local terms energy: -239.696468 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -71.299 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -698.671816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.671816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.671816 (E_RNA) where: Base-Base interactions energy: -482.110 where: short stacking energy: -230.575 Base-Backbone interact. energy: -1.056 local terms energy: -215.505667 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -59.110 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: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -674.001082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.001082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.001082 (E_RNA) where: Base-Base interactions energy: -479.355 where: short stacking energy: -210.562 Base-Backbone interact. energy: -1.451 local terms energy: -193.194736 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -54.263 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -651.098378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.098378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.098378 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -202.143 Base-Backbone interact. energy: -0.787 local terms energy: -208.841433 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -56.264 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: 90 Temperature: 1.150000 Total energy: -521.168382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.168382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.168382 (E_RNA) where: Base-Base interactions energy: -348.158 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.208 local terms energy: -172.802700 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -34.281 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -521.496318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.496318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496318 (E_RNA) where: Base-Base interactions energy: -358.450 where: short stacking energy: -158.873 Base-Backbone interact. energy: -3.098 local terms energy: -159.948239 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -505.935963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.935963 (E_RNA) where: Base-Base interactions energy: -342.936 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.132 local terms energy: -162.868029 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -412.502856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.502856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.502856 (E_RNA) where: Base-Base interactions energy: -269.062 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.360 local terms energy: -143.081103 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -473.745534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.745534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.745534 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.918 local terms energy: -154.287876 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -714.363612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.363612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.363612 (E_RNA) where: Base-Base interactions energy: -490.990 where: short stacking energy: -227.424 Base-Backbone interact. energy: -1.443 local terms energy: -221.930134 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -34.342 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -714.340985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.340985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.340985 (E_RNA) where: Base-Base interactions energy: -484.958 where: short stacking energy: -224.925 Base-Backbone interact. energy: -0.293 local terms energy: -229.090259 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -712.364551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.364551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.364551 (E_RNA) where: Base-Base interactions energy: -476.506 where: short stacking energy: -216.340 Base-Backbone interact. energy: -1.246 local terms energy: -234.613004 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -670.493490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.493490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.493490 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -201.781 Base-Backbone interact. energy: -0.654 local terms energy: -221.719453 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -57.642 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -644.142863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.142863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.142863 (E_RNA) where: Base-Base interactions energy: -446.837 where: short stacking energy: -203.146 Base-Backbone interact. energy: -0.177 local terms energy: -197.128856 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -58.486 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -534.059668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059668 (E_RNA) where: Base-Base interactions energy: -356.500 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.588 local terms energy: -176.972331 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -508.508926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508926 (E_RNA) where: Base-Base interactions energy: -331.420 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.545 local terms energy: -176.543896 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -497.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.133132 (E_RNA) where: Base-Base interactions energy: -319.643 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.234 local terms energy: -177.256487 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -33.157 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -417.530457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.530457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.530457 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -136.917 Base-Backbone interact. energy: -0.529 local terms energy: -147.848705 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -31.229 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: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -487.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589289 (E_RNA) where: Base-Base interactions energy: -331.587 where: short stacking energy: -145.770 Base-Backbone interact. energy: 4.543 local terms energy: -160.545278 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -713.883967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.883967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.883967 (E_RNA) where: Base-Base interactions energy: -495.558 where: short stacking energy: -222.115 Base-Backbone interact. energy: -0.063 local terms energy: -218.262887 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -36.299 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: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -715.787796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.787796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.787796 (E_RNA) where: Base-Base interactions energy: -496.656 where: short stacking energy: -225.953 Base-Backbone interact. energy: 0.037 local terms energy: -219.169077 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -62.356 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -691.817974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.817974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.817974 (E_RNA) where: Base-Base interactions energy: -475.641 where: short stacking energy: -217.533 Base-Backbone interact. energy: -0.124 local terms energy: -216.052203 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -61.993 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -677.157247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.157247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.157247 (E_RNA) where: Base-Base interactions energy: -466.679 where: short stacking energy: -219.640 Base-Backbone interact. energy: 0.119 local terms energy: -210.597078 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -67.994 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -627.958455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.958455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.958455 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -185.700 Base-Backbone interact. energy: 0.225 local terms energy: -199.529286 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -35.228 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: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -533.930410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.930410 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.863 local terms energy: -171.752409 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -531.700354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.700354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.700354 (E_RNA) where: Base-Base interactions energy: -355.487 where: short stacking energy: -163.198 Base-Backbone interact. energy: 2.066 local terms energy: -178.279878 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -487.442854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.442854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.442854 (E_RNA) where: Base-Base interactions energy: -312.574 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.554 local terms energy: -174.314658 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -477.443393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.443393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.443393 (E_RNA) where: Base-Base interactions energy: -317.807 where: short stacking energy: -134.574 Base-Backbone interact. energy: -1.194 local terms energy: -158.442425 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -29.567 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -428.999293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.999293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.999293 (E_RNA) where: Base-Base interactions energy: -277.341 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.579 local terms energy: -151.078909 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -728.993980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.993980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.993980 (E_RNA) where: Base-Base interactions energy: -485.632 where: short stacking energy: -239.987 Base-Backbone interact. energy: -0.963 local terms energy: -242.399749 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -67.809 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -700.123678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.123678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.123678 (E_RNA) where: Base-Base interactions energy: -471.449 where: short stacking energy: -219.767 Base-Backbone interact. energy: -0.382 local terms energy: -228.292126 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -68.245 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -695.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.370093 (E_RNA) where: Base-Base interactions energy: -459.484 where: short stacking energy: -210.428 Base-Backbone interact. energy: -1.244 local terms energy: -234.642149 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -59.380 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -675.342371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.342371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.342371 (E_RNA) where: Base-Base interactions energy: -460.329 where: short stacking energy: -223.668 Base-Backbone interact. energy: 0.111 local terms energy: -215.124076 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -69.540 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: 93 Temperature: 1.100000 Total energy: -634.977549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.977549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.977549 (E_RNA) where: Base-Base interactions energy: -450.854 where: short stacking energy: -186.101 Base-Backbone interact. energy: -0.437 local terms energy: -183.686882 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -532.357461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.357461 (E_RNA) where: Base-Base interactions energy: -358.416 where: short stacking energy: -153.408 Base-Backbone interact. energy: -1.043 local terms energy: -172.898574 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -37.670 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -505.765153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765153 (E_RNA) where: Base-Base interactions energy: -332.612 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.134 local terms energy: -173.019672 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -469.745237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.745237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.745237 (E_RNA) where: Base-Base interactions energy: -319.894 where: short stacking energy: -136.585 Base-Backbone interact. energy: 2.292 local terms energy: -152.143879 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -488.377492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.377492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.377492 (E_RNA) where: Base-Base interactions energy: -325.565 where: short stacking energy: -143.221 Base-Backbone interact. energy: 0.108 local terms energy: -162.920336 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.600 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: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -400.723778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.723778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.723778 (E_RNA) where: Base-Base interactions energy: -256.781 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.532 local terms energy: -143.410961 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -735.382931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.382931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382931 (E_RNA) where: Base-Base interactions energy: -495.359 where: short stacking energy: -233.862 Base-Backbone interact. energy: -0.355 local terms energy: -239.667992 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -65.380 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -739.533685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.533685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.533685 (E_RNA) where: Base-Base interactions energy: -499.755 where: short stacking energy: -237.157 Base-Backbone interact. energy: -0.254 local terms energy: -239.524230 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -706.807615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.807615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.807615 (E_RNA) where: Base-Base interactions energy: -487.855 where: short stacking energy: -217.600 Base-Backbone interact. energy: -0.451 local terms energy: -218.501541 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -678.635808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.635808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.635808 (E_RNA) where: Base-Base interactions energy: -470.504 where: short stacking energy: -219.804 Base-Backbone interact. energy: -0.088 local terms energy: -208.043861 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -62.573 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -654.320909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.320909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.320909 (E_RNA) where: Base-Base interactions energy: -454.657 where: short stacking energy: -194.007 Base-Backbone interact. energy: -0.250 local terms energy: -199.414019 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -52.263 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -541.572224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.572224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572224 (E_RNA) where: Base-Base interactions energy: -356.924 where: short stacking energy: -165.618 Base-Backbone interact. energy: 1.673 local terms energy: -186.321344 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -512.954816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.954816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.954816 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -151.852 Base-Backbone interact. energy: 3.438 local terms energy: -173.901076 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -32.609 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: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -484.520738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.520738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520738 (E_RNA) where: Base-Base interactions energy: -309.639 where: short stacking energy: -138.672 Base-Backbone interact. energy: -1.062 local terms energy: -173.820437 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -493.860007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.860007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860007 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -134.680 Base-Backbone interact. energy: 1.308 local terms energy: -166.809129 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -394.333709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.333709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.333709 (E_RNA) where: Base-Base interactions energy: -257.507 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.212 local terms energy: -136.614903 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -28.175 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: 95 Temperature: 0.900000 Total energy: -725.009343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.009343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009343 (E_RNA) where: Base-Base interactions energy: -503.622 where: short stacking energy: -235.221 Base-Backbone interact. energy: -0.327 local terms energy: -221.060845 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -66.787 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -713.901753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.901753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.901753 (E_RNA) where: Base-Base interactions energy: -480.803 where: short stacking energy: -230.921 Base-Backbone interact. energy: -2.141 local terms energy: -230.957709 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -65.749 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -697.583420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.583420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.583420 (E_RNA) where: Base-Base interactions energy: -473.305 where: short stacking energy: -212.643 Base-Backbone interact. energy: -0.308 local terms energy: -223.970440 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -658.414926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.414926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.414926 (E_RNA) where: Base-Base interactions energy: -448.370 where: short stacking energy: -191.944 Base-Backbone interact. energy: -0.174 local terms energy: -209.870849 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -54.486 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -664.456696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.456696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.456696 (E_RNA) where: Base-Base interactions energy: -462.842 where: short stacking energy: -214.231 Base-Backbone interact. energy: -0.215 local terms energy: -201.399942 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -60.019 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -515.805402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.805402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.805402 (E_RNA) where: Base-Base interactions energy: -337.414 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.538 local terms energy: -177.853558 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -529.716217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.716217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.716217 (E_RNA) where: Base-Base interactions energy: -360.473 where: short stacking energy: -154.176 Base-Backbone interact. energy: 0.042 local terms energy: -169.285237 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -38.501 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -521.477528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.477528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477528 (E_RNA) where: Base-Base interactions energy: -335.162 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.265 local terms energy: -186.051038 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -43.286 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -474.931652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.931652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.931652 (E_RNA) where: Base-Base interactions energy: -316.533 where: short stacking energy: -134.278 Base-Backbone interact. energy: -0.902 local terms energy: -157.497358 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -33.318 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -418.931091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.931091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.931091 (E_RNA) where: Base-Base interactions energy: -269.655 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.902 local terms energy: -148.373189 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -742.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.708086 (E_RNA) where: Base-Base interactions energy: -503.135 where: short stacking energy: -233.741 Base-Backbone interact. energy: 0.299 local terms energy: -239.872197 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -66.263 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: 96 Temperature: 0.950000 Total energy: -722.030108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.030108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.030108 (E_RNA) where: Base-Base interactions energy: -497.802 where: short stacking energy: -226.754 Base-Backbone interact. energy: -0.220 local terms energy: -224.008156 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -707.272139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.272139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.272139 (E_RNA) where: Base-Base interactions energy: -487.332 where: short stacking energy: -234.740 Base-Backbone interact. energy: -0.095 local terms energy: -219.844811 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -653.943061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.943061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.943061 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -192.874 Base-Backbone interact. energy: -0.929 local terms energy: -217.502343 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -52.708 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -649.486250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.486250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.486250 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -212.856 Base-Backbone interact. energy: -1.271 local terms energy: -205.362990 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -519.728656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.728656 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -148.721 Base-Backbone interact. energy: 1.720 local terms energy: -187.299314 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -36.877 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -514.232255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232255 (E_RNA) where: Base-Base interactions energy: -346.867 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.100 local terms energy: -167.265915 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -30.404 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -487.577522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.577522 (E_RNA) where: Base-Base interactions energy: -325.546 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.126 local terms energy: -161.904641 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -38.102 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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -483.631458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631458 (E_RNA) where: Base-Base interactions energy: -333.254 where: short stacking energy: -147.255 Base-Backbone interact. energy: 3.467 local terms energy: -153.844482 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -452.261328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.261328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261328 (E_RNA) where: Base-Base interactions energy: -286.023 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.384 local terms energy: -165.854773 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -30.185 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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -741.006134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.006134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.006134 (E_RNA) where: Base-Base interactions energy: -507.356 where: short stacking energy: -237.840 Base-Backbone interact. energy: -0.372 local terms energy: -233.278876 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -69.176 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -704.368485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.368485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.368485 (E_RNA) where: Base-Base interactions energy: -484.216 where: short stacking energy: -223.606 Base-Backbone interact. energy: -0.007 local terms energy: -220.145612 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -65.389 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -691.631093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.631093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.631093 (E_RNA) where: Base-Base interactions energy: -473.644 where: short stacking energy: -221.107 Base-Backbone interact. energy: -0.759 local terms energy: -217.228114 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -59.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -673.631549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.631549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.631549 (E_RNA) where: Base-Base interactions energy: -457.212 where: short stacking energy: -197.042 Base-Backbone interact. energy: -2.239 local terms energy: -214.180814 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -642.289313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.289313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.289313 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -198.232 Base-Backbone interact. energy: -1.417 local terms energy: -192.988720 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -56.140 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -529.742292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742292 (E_RNA) where: Base-Base interactions energy: -349.573 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.201 local terms energy: -179.967954 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -44.010 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -517.460708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.460708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460708 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.182 local terms energy: -172.143999 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -523.172555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.172555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172555 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -143.429 Base-Backbone interact. energy: -1.318 local terms energy: -165.851376 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -35.038 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -494.621212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.621212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.621212 (E_RNA) where: Base-Base interactions energy: -334.459 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.375 local terms energy: -159.787472 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -412.226415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.226415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.226415 (E_RNA) where: Base-Base interactions energy: -254.225 where: short stacking energy: -112.071 Base-Backbone interact. energy: 0.390 local terms energy: -158.391842 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -25.292 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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -714.110709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.110709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.110709 (E_RNA) where: Base-Base interactions energy: -485.562 where: short stacking energy: -212.966 Base-Backbone interact. energy: 0.578 local terms energy: -229.126725 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -702.517592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.517592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.517592 (E_RNA) where: Base-Base interactions energy: -485.263 where: short stacking energy: -214.020 Base-Backbone interact. energy: -0.338 local terms energy: -216.915742 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -708.201270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.201270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.201270 (E_RNA) where: Base-Base interactions energy: -486.117 where: short stacking energy: -222.778 Base-Backbone interact. energy: -0.702 local terms energy: -221.381900 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -64.317 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: 98 Temperature: 1.050000 Total energy: -677.205483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.205483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.205483 (E_RNA) where: Base-Base interactions energy: -463.511 where: short stacking energy: -218.531 Base-Backbone interact. energy: -0.144 local terms energy: -213.550543 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -617.284874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.284874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.284874 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -189.495 Base-Backbone interact. energy: -0.124 local terms energy: -198.864852 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -531.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211104 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.866 local terms energy: -186.165626 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -40.298 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -510.763602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.763602 (E_RNA) where: Base-Base interactions energy: -350.978 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.048 local terms energy: -159.738025 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -508.226292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.226292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.226292 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -143.236 Base-Backbone interact. energy: -1.155 local terms energy: -184.558114 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -505.299755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299755 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.284 local terms energy: -180.989717 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -407.805861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.805861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.805861 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.497 local terms energy: -153.396057 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -722.206160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.206160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.206160 (E_RNA) where: Base-Base interactions energy: -496.256 where: short stacking energy: -232.144 Base-Backbone interact. energy: 0.038 local terms energy: -225.988370 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -64.223 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -695.996462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.996462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.996462 (E_RNA) where: Base-Base interactions energy: -479.069 where: short stacking energy: -220.593 Base-Backbone interact. energy: -0.302 local terms energy: -216.625302 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -679.926430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.926430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.926430 (E_RNA) where: Base-Base interactions energy: -468.370 where: short stacking energy: -222.430 Base-Backbone interact. energy: -0.161 local terms energy: -211.395827 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -673.144538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.144538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.144538 (E_RNA) where: Base-Base interactions energy: -462.677 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.001 local terms energy: -210.466226 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -641.016750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.016750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.016750 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -196.248 Base-Backbone interact. energy: -1.376 local terms energy: -203.833069 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -530.565892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.565892 (E_RNA) where: Base-Base interactions energy: -351.624 where: short stacking energy: -146.884 Base-Backbone interact. energy: 5.308 local terms energy: -184.249414 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -35.209 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -533.015219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015219 (E_RNA) where: Base-Base interactions energy: -353.814 where: short stacking energy: -153.580 Base-Backbone interact. energy: 0.807 local terms energy: -180.007902 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -41.613 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: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -499.092786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.092786 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.743 local terms energy: -159.916299 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -42.129 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -483.972174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.972174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.972174 (E_RNA) where: Base-Base interactions energy: -323.982 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.335 local terms energy: -159.654896 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -35.550 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -410.565487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.565487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.565487 (E_RNA) where: Base-Base interactions energy: -262.569 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.131 local terms energy: -147.865016 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -721.821096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.821096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.821096 (E_RNA) where: Base-Base interactions energy: -499.256 where: short stacking energy: -225.552 Base-Backbone interact. energy: -0.582 local terms energy: -221.982400 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -62.655 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: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -724.629458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.629458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.629458 (E_RNA) where: Base-Base interactions energy: -487.773 where: short stacking energy: -222.679 Base-Backbone interact. energy: -0.248 local terms energy: -236.608940 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -33.402 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -695.123871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.123871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.123871 (E_RNA) where: Base-Base interactions energy: -468.074 where: short stacking energy: -209.207 Base-Backbone interact. energy: -0.069 local terms energy: -226.981608 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -683.666354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.666354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.666354 (E_RNA) where: Base-Base interactions energy: -468.059 where: short stacking energy: -214.141 Base-Backbone interact. energy: -0.443 local terms energy: -215.164330 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -62.684 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -652.071992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.071992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.071992 (E_RNA) where: Base-Base interactions energy: -453.237 where: short stacking energy: -217.861 Base-Backbone interact. energy: -0.555 local terms energy: -198.279818 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -543.033658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033658 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.438 local terms energy: -175.505425 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -512.490391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.490391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490391 (E_RNA) where: Base-Base interactions energy: -327.816 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.609 local terms energy: -184.065213 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -495.909692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.909692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909692 (E_RNA) where: Base-Base interactions energy: -317.149 where: short stacking energy: -139.156 Base-Backbone interact. energy: -0.035 local terms energy: -178.725680 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -39.787 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -486.577094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.577094 (E_RNA) where: Base-Base interactions energy: -335.387 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.382 local terms energy: -150.808140 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -23.714 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -406.998078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.998078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.998078 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -113.475 Base-Backbone interact. energy: 0.233 local terms energy: -160.607864 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -26.022 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: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -717.607149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.607149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.607149 (E_RNA) where: Base-Base interactions energy: -494.954 where: short stacking energy: -223.398 Base-Backbone interact. energy: -0.072 local terms energy: -222.580417 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -706.036352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.036352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.036352 (E_RNA) where: Base-Base interactions energy: -479.345 where: short stacking energy: -223.877 Base-Backbone interact. energy: -0.078 local terms energy: -226.612869 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -64.081 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -708.584487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.584487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.584487 (E_RNA) where: Base-Base interactions energy: -480.040 where: short stacking energy: -226.993 Base-Backbone interact. energy: -0.162 local terms energy: -228.382145 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -70.890 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -682.939905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.939905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.939905 (E_RNA) where: Base-Base interactions energy: -464.160 where: short stacking energy: -213.852 Base-Backbone interact. energy: 0.712 local terms energy: -219.492864 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -64.909 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -641.503824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.503824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.503824 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.639 local terms energy: -192.196832 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -53.493 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -522.792354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.792354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792354 (E_RNA) where: Base-Base interactions energy: -361.734 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.456 local terms energy: -160.602177 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -36.438 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -501.487515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.487515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487515 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -141.926 Base-Backbone interact. energy: -1.289 local terms energy: -172.371101 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -31.146 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -487.156883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.156883 (E_RNA) where: Base-Base interactions energy: -308.787 where: short stacking energy: -131.003 Base-Backbone interact. energy: -1.310 local terms energy: -177.059252 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -487.679013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.679013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.679013 (E_RNA) where: Base-Base interactions energy: -326.231 where: short stacking energy: -130.961 Base-Backbone interact. energy: -0.676 local terms energy: -160.771905 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -33.533 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -404.423509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.423509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.423509 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -106.406 Base-Backbone interact. energy: 0.009 local terms energy: -146.363765 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -726.186448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.186448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.186448 (E_RNA) where: Base-Base interactions energy: -492.120 where: short stacking energy: -226.550 Base-Backbone interact. energy: -0.786 local terms energy: -233.280539 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -69.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -707.367383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.367383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.367383 (E_RNA) where: Base-Base interactions energy: -482.389 where: short stacking energy: -219.836 Base-Backbone interact. energy: -0.095 local terms energy: -224.884321 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -696.879534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.879534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.879534 (E_RNA) where: Base-Base interactions energy: -473.334 where: short stacking energy: -213.036 Base-Backbone interact. energy: -0.166 local terms energy: -223.379313 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -682.159864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.159864 (E_RNA) where: Base-Base interactions energy: -470.391 where: short stacking energy: -218.988 Base-Backbone interact. energy: 0.834 local terms energy: -212.602765 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -620.448379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.448379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448379 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -182.697 Base-Backbone interact. energy: -0.410 local terms energy: -202.478038 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -47.667 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -504.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025493 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -147.537 Base-Backbone interact. energy: 1.801 local terms energy: -178.691155 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -510.012653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.012653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012653 (E_RNA) where: Base-Base interactions energy: -332.835 where: short stacking energy: -159.214 Base-Backbone interact. energy: 0.694 local terms energy: -177.872241 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -37.948 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -475.525795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.525795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.525795 (E_RNA) where: Base-Base interactions energy: -311.817 where: short stacking energy: -124.128 Base-Backbone interact. energy: 2.250 local terms energy: -165.959425 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -22.406 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -491.026103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.026103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.026103 (E_RNA) where: Base-Base interactions energy: -332.261 where: short stacking energy: -151.053 Base-Backbone interact. energy: 3.979 local terms energy: -162.744098 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -38.504 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -405.514907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.514907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.514907 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.541 local terms energy: -159.765226 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -731.256406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.256406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.256406 (E_RNA) where: Base-Base interactions energy: -501.482 where: short stacking energy: -237.291 Base-Backbone interact. energy: 0.116 local terms energy: -229.890094 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -68.642 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -729.119807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.119807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.119807 (E_RNA) where: Base-Base interactions energy: -504.246 where: short stacking energy: -226.909 Base-Backbone interact. energy: -1.084 local terms energy: -223.790276 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -65.818 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -704.926142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.926142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.926142 (E_RNA) where: Base-Base interactions energy: -486.303 where: short stacking energy: -228.577 Base-Backbone interact. energy: -0.770 local terms energy: -217.853636 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -646.445872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.445872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.445872 (E_RNA) where: Base-Base interactions energy: -449.019 where: short stacking energy: -203.814 Base-Backbone interact. energy: -0.601 local terms energy: -196.825830 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -52.160 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -656.941715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.941715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.941715 (E_RNA) where: Base-Base interactions energy: -450.954 where: short stacking energy: -202.419 Base-Backbone interact. energy: -0.527 local terms energy: -205.460584 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -58.063 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -510.061457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.061457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061457 (E_RNA) where: Base-Base interactions energy: -325.697 where: short stacking energy: -145.611 Base-Backbone interact. energy: 1.244 local terms energy: -185.609052 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -534.976072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.976072 (E_RNA) where: Base-Base interactions energy: -351.000 where: short stacking energy: -154.737 Base-Backbone interact. energy: -1.010 local terms energy: -182.965506 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -497.456279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.456279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.456279 (E_RNA) where: Base-Base interactions energy: -324.130 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.574 local terms energy: -172.752817 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -32.245 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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -491.825727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.825727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.825727 (E_RNA) where: Base-Base interactions energy: -325.036 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.209 local terms energy: -166.580879 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.094 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -437.064132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.064132 (E_RNA) where: Base-Base interactions energy: -278.276 where: short stacking energy: -100.873 Base-Backbone interact. energy: -1.170 local terms energy: -157.618255 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -736.538331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.538331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.538331 (E_RNA) where: Base-Base interactions energy: -497.971 where: short stacking energy: -228.558 Base-Backbone interact. energy: -0.090 local terms energy: -238.477407 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -723.157428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.157428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.157428 (E_RNA) where: Base-Base interactions energy: -499.205 where: short stacking energy: -235.136 Base-Backbone interact. energy: -0.295 local terms energy: -223.657975 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -69.490 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -708.995407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.995407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.995407 (E_RNA) where: Base-Base interactions energy: -495.303 where: short stacking energy: -221.811 Base-Backbone interact. energy: -0.885 local terms energy: -212.807063 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -63.238 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -664.412844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.412844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.412844 (E_RNA) where: Base-Base interactions energy: -458.540 where: short stacking energy: -207.385 Base-Backbone interact. energy: 0.785 local terms energy: -206.657784 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -57.502 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -638.626426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.626426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.626426 (E_RNA) where: Base-Base interactions energy: -445.105 where: short stacking energy: -198.299 Base-Backbone interact. energy: -0.328 local terms energy: -193.193093 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -53.663 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -506.521832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.521832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.521832 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -159.686 Base-Backbone interact. energy: -1.257 local terms energy: -162.944447 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -28.213 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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -514.373806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.373806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.373806 (E_RNA) where: Base-Base interactions energy: -344.363 where: short stacking energy: -159.045 Base-Backbone interact. energy: 1.334 local terms energy: -171.345543 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -39.125 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -503.486040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.486040 (E_RNA) where: Base-Base interactions energy: -325.219 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.436 local terms energy: -177.831591 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -425.262272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.262272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.262272 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.517 local terms energy: -148.237503 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -24.125 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -451.981839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.981839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.981839 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -121.210 Base-Backbone interact. energy: -1.723 local terms energy: -163.160457 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -23.376 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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -747.462466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.462466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.462466 (E_RNA) where: Base-Base interactions energy: -509.674 where: short stacking energy: -230.176 Base-Backbone interact. energy: -0.379 local terms energy: -237.409125 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -70.157 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -718.979447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.979447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.979447 (E_RNA) where: Base-Base interactions energy: -495.075 where: short stacking energy: -232.653 Base-Backbone interact. energy: 0.398 local terms energy: -224.302421 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -69.460 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -703.341305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.341305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.341305 (E_RNA) where: Base-Base interactions energy: -491.385 where: short stacking energy: -214.323 Base-Backbone interact. energy: 0.027 local terms energy: -211.983709 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -62.372 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: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -658.298735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.298735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.298735 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.204 local terms energy: -211.634817 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -631.138400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.138400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.138400 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -192.260 Base-Backbone interact. energy: -0.078 local terms energy: -190.486735 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -53.762 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -530.961000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.961000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.961000 (E_RNA) where: Base-Base interactions energy: -338.438 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.190 local terms energy: -192.332863 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -495.095591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095591 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -140.636 Base-Backbone interact. energy: -1.024 local terms energy: -175.700627 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -33.477 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -499.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500479 (E_RNA) where: Base-Base interactions energy: -332.596 where: short stacking energy: -152.257 Base-Backbone interact. energy: 0.551 local terms energy: -167.454888 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -34.945 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -434.714790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.714790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.714790 (E_RNA) where: Base-Base interactions energy: -280.840 where: short stacking energy: -137.655 Base-Backbone interact. energy: 0.647 local terms energy: -154.522025 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -30.813 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -394.875189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.875189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.875189 (E_RNA) where: Base-Base interactions energy: -235.898 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.949 local terms energy: -158.027307 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -741.362235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.362235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.362235 (E_RNA) where: Base-Base interactions energy: -492.848 where: short stacking energy: -234.231 Base-Backbone interact. energy: -1.045 local terms energy: -247.468420 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -68.711 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: 106 Temperature: 0.950000 Total energy: -718.983167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.983167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.983167 (E_RNA) where: Base-Base interactions energy: -484.482 where: short stacking energy: -226.542 Base-Backbone interact. energy: -0.023 local terms energy: -234.479028 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -66.529 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -689.605828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.605828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.605828 (E_RNA) where: Base-Base interactions energy: -473.247 where: short stacking energy: -201.649 Base-Backbone interact. energy: -0.475 local terms energy: -215.883967 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -640.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.003222 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -192.912 Base-Backbone interact. energy: -0.910 local terms energy: -212.821614 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -655.242156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.242156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.242156 (E_RNA) where: Base-Base interactions energy: -445.601 where: short stacking energy: -207.773 Base-Backbone interact. energy: -1.157 local terms energy: -208.484098 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -542.384363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384363 (E_RNA) where: Base-Base interactions energy: -358.801 where: short stacking energy: -159.554 Base-Backbone interact. energy: -1.112 local terms energy: -182.471536 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -45.030 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -505.852434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.852434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.852434 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.536 local terms energy: -167.029973 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -40.024 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: 106 Temperature: 1.250000 Total energy: -509.597434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.597434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.597434 (E_RNA) where: Base-Base interactions energy: -346.884 where: short stacking energy: -159.034 Base-Backbone interact. energy: 0.109 local terms energy: -162.822774 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -32.906 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -425.922231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.922231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.922231 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -117.745 Base-Backbone interact. energy: 0.130 local terms energy: -161.991643 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -27.129 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -421.436463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.436463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.436463 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -119.103 Base-Backbone interact. energy: -2.304 local terms energy: -149.639969 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -18.639 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -745.599171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.599171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.599171 (E_RNA) where: Base-Base interactions energy: -505.340 where: short stacking energy: -238.262 Base-Backbone interact. energy: -1.077 local terms energy: -239.182311 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -35.967 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -722.648865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.648865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.648865 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -248.381 Base-Backbone interact. energy: -0.297 local terms energy: -231.921522 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -68.371 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -693.009212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.009212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.009212 (E_RNA) where: Base-Base interactions energy: -486.304 where: short stacking energy: -210.428 Base-Backbone interact. energy: 0.291 local terms energy: -206.996684 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -55.680 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -675.248533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.248533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.248533 (E_RNA) where: Base-Base interactions energy: -459.373 where: short stacking energy: -218.774 Base-Backbone interact. energy: -1.297 local terms energy: -214.579447 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -64.477 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -625.939320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.939320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.939320 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -188.609 Base-Backbone interact. energy: 0.399 local terms energy: -212.130620 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -54.243 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -519.417022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.417022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.417022 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.201 local terms energy: -183.437972 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.609422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.609422 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -156.761 Base-Backbone interact. energy: 1.710 local terms energy: -163.818500 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -34.753 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -428.697561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.697561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.697561 (E_RNA) where: Base-Base interactions energy: -277.899 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.959 local terms energy: -149.839229 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -501.519766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.519766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519766 (E_RNA) where: Base-Base interactions energy: -346.075 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.194 local terms energy: -155.250305 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -27.063 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -396.043332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.043332 (E_RNA) where: Base-Base interactions energy: -253.865 where: short stacking energy: -103.003 Base-Backbone interact. energy: -1.919 local terms energy: -140.259195 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -733.996684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.996684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.996684 (E_RNA) where: Base-Base interactions energy: -504.004 where: short stacking energy: -244.042 Base-Backbone interact. energy: -0.621 local terms energy: -229.371648 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -68.376 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -724.787345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.787345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.787345 (E_RNA) where: Base-Base interactions energy: -493.132 where: short stacking energy: -236.271 Base-Backbone interact. energy: -0.943 local terms energy: -230.711720 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -700.706163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.706163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.706163 (E_RNA) where: Base-Base interactions energy: -486.496 where: short stacking energy: -230.573 Base-Backbone interact. energy: -0.077 local terms energy: -214.132853 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -689.896764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.896764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.896764 (E_RNA) where: Base-Base interactions energy: -480.029 where: short stacking energy: -231.125 Base-Backbone interact. energy: -0.601 local terms energy: -209.266205 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -62.313 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -646.118967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.118967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.118967 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -196.958 Base-Backbone interact. energy: -1.123 local terms energy: -202.415981 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -51.973 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -513.875803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875803 (E_RNA) where: Base-Base interactions energy: -327.641 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.357 local terms energy: -185.877918 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -522.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.891250 (E_RNA) where: Base-Base interactions energy: -360.157 where: short stacking energy: -171.467 Base-Backbone interact. energy: -1.067 local terms energy: -161.667675 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -36.508 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -446.700117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.700117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.700117 (E_RNA) where: Base-Base interactions energy: -296.680 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.159 local terms energy: -149.861040 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -524.770665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.770665 (E_RNA) where: Base-Base interactions energy: -359.461 where: short stacking energy: -162.628 Base-Backbone interact. energy: 0.431 local terms energy: -165.740334 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -40.498 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -422.790515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.790515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.790515 (E_RNA) where: Base-Base interactions energy: -273.923 where: short stacking energy: -111.223 Base-Backbone interact. energy: 3.659 local terms energy: -152.526264 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -27.113 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -740.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.468735 (E_RNA) where: Base-Base interactions energy: -502.417 where: short stacking energy: -239.978 Base-Backbone interact. energy: -0.917 local terms energy: -237.134654 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -30.200 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -705.539942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.539942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.539942 (E_RNA) where: Base-Base interactions energy: -484.505 where: short stacking energy: -224.852 Base-Backbone interact. energy: -0.584 local terms energy: -220.451574 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -64.831 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -701.643372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.643372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.643372 (E_RNA) where: Base-Base interactions energy: -474.565 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.818 local terms energy: -226.260037 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -66.455 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -670.781046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.781046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.781046 (E_RNA) where: Base-Base interactions energy: -451.907 where: short stacking energy: -206.834 Base-Backbone interact. energy: -0.359 local terms energy: -218.515649 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -636.014659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.014659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.014659 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -187.791 Base-Backbone interact. energy: -1.321 local terms energy: -196.177393 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -525.055163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.055163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.055163 (E_RNA) where: Base-Base interactions energy: -349.940 where: short stacking energy: -142.610 Base-Backbone interact. energy: -1.358 local terms energy: -173.757600 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -33.408 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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -483.811212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.811212 (E_RNA) where: Base-Base interactions energy: -324.323 where: short stacking energy: -146.788 Base-Backbone interact. energy: -1.107 local terms energy: -158.380883 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -28.631 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -497.065515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.065515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065515 (E_RNA) where: Base-Base interactions energy: -329.288 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.329 local terms energy: -167.448318 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -421.183692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.183692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.183692 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -128.597 Base-Backbone interact. energy: 1.072 local terms energy: -151.249194 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -416.871787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.871787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.871787 (E_RNA) where: Base-Base interactions energy: -273.797 where: short stacking energy: -115.662 Base-Backbone interact. energy: 0.130 local terms energy: -143.205023 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -24.547 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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -746.766366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.766366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.766366 (E_RNA) where: Base-Base interactions energy: -514.927 where: short stacking energy: -243.111 Base-Backbone interact. energy: -1.010 local terms energy: -230.829460 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -69.658 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -709.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.976118 (E_RNA) where: Base-Base interactions energy: -478.536 where: short stacking energy: -228.911 Base-Backbone interact. energy: -0.719 local terms energy: -230.720709 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -64.434 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -682.962430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.962430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.962430 (E_RNA) where: Base-Base interactions energy: -470.703 where: short stacking energy: -214.117 Base-Backbone interact. energy: -0.008 local terms energy: -212.251702 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -58.652 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: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -666.278976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.278976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.278976 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -197.552 Base-Backbone interact. energy: -0.433 local terms energy: -216.908767 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -638.932773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.932773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.932773 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.205 local terms energy: -200.075737 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -55.952 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -536.585603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585603 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -159.872 Base-Backbone interact. energy: 1.181 local terms energy: -182.261264 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -499.704065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.704065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.704065 (E_RNA) where: Base-Base interactions energy: -328.820 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.795 local terms energy: -170.089301 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -34.914 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: 110 Temperature: 1.250000 Total energy: -457.914036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.914036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914036 (E_RNA) where: Base-Base interactions energy: -298.622 where: short stacking energy: -129.628 Base-Backbone interact. energy: 1.472 local terms energy: -160.764782 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -430.205045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.205045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.205045 (E_RNA) where: Base-Base interactions energy: -268.359 where: short stacking energy: -128.617 Base-Backbone interact. energy: -1.512 local terms energy: -160.334889 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -21.435 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -386.131266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.131266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.131266 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -102.411 Base-Backbone interact. energy: -2.158 local terms energy: -123.848182 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -734.774945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.774945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.774945 (E_RNA) where: Base-Base interactions energy: -496.685 where: short stacking energy: -245.915 Base-Backbone interact. energy: -0.028 local terms energy: -238.061122 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -39.249 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -719.143683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.143683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.143683 (E_RNA) where: Base-Base interactions energy: -489.993 where: short stacking energy: -236.796 Base-Backbone interact. energy: 0.662 local terms energy: -229.812633 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -704.213715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.213715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.213715 (E_RNA) where: Base-Base interactions energy: -478.704 where: short stacking energy: -219.820 Base-Backbone interact. energy: -0.004 local terms energy: -225.506344 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -34.670 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -672.733151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.733151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.733151 (E_RNA) where: Base-Base interactions energy: -464.040 where: short stacking energy: -219.023 Base-Backbone interact. energy: -0.481 local terms energy: -208.212561 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -60.529 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -621.851328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.851328 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -174.173 Base-Backbone interact. energy: 0.406 local terms energy: -195.815284 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -511.646833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.646833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.646833 (E_RNA) where: Base-Base interactions energy: -334.108 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.856 local terms energy: -176.682217 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -36.515 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -525.408126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.408126 (E_RNA) where: Base-Base interactions energy: -351.630 where: short stacking energy: -150.971 Base-Backbone interact. energy: -1.142 local terms energy: -172.636148 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -492.801429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.801429 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.342 local terms energy: -146.506170 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -27.357 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -414.555820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.555820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.555820 (E_RNA) where: Base-Base interactions energy: -240.054 where: short stacking energy: -103.805 Base-Backbone interact. energy: 1.971 local terms energy: -176.472625 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -23.917 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: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -394.981590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.981590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.981590 (E_RNA) where: Base-Base interactions energy: -235.617 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.207 local terms energy: -159.157489 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -17.851 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -743.933839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.933839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.933839 (E_RNA) where: Base-Base interactions energy: -504.158 where: short stacking energy: -244.284 Base-Backbone interact. energy: 0.011 local terms energy: -239.786465 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -72.946 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -712.750522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.750522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.750522 (E_RNA) where: Base-Base interactions energy: -482.695 where: short stacking energy: -217.087 Base-Backbone interact. energy: -1.301 local terms energy: -228.754108 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -69.265 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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -686.965869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.965869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.965869 (E_RNA) where: Base-Base interactions energy: -477.650 where: short stacking energy: -221.495 Base-Backbone interact. energy: -0.088 local terms energy: -209.228412 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -24.259 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -684.189070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.189070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.189070 (E_RNA) where: Base-Base interactions energy: -460.208 where: short stacking energy: -213.967 Base-Backbone interact. energy: -0.381 local terms energy: -223.600099 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -61.313 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -607.308913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.308913 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.431 local terms energy: -202.085165 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -501.553927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.553927 (E_RNA) where: Base-Base interactions energy: -336.012 where: short stacking energy: -146.723 Base-Backbone interact. energy: 2.654 local terms energy: -168.195626 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -28.894 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.247257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247257 (E_RNA) where: Base-Base interactions energy: -339.241 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.460 local terms energy: -174.546022 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -39.036 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -493.171638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.171638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.171638 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.116 local terms energy: -173.293830 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -421.482743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.482743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.482743 (E_RNA) where: Base-Base interactions energy: -275.135 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.637 local terms energy: -145.710169 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -27.350 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -400.946646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946646 (E_RNA) where: Base-Base interactions energy: -250.859 where: short stacking energy: -114.381 Base-Backbone interact. energy: -1.445 local terms energy: -148.642542 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -23.501 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -740.931992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.931992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.931992 (E_RNA) where: Base-Base interactions energy: -508.899 where: short stacking energy: -241.169 Base-Backbone interact. energy: -0.942 local terms energy: -231.091636 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -70.919 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -714.548758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.548758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.548758 (E_RNA) where: Base-Base interactions energy: -497.753 where: short stacking energy: -231.640 Base-Backbone interact. energy: 2.666 local terms energy: -219.462495 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -68.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -673.936088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.936088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.936088 (E_RNA) where: Base-Base interactions energy: -471.987 where: short stacking energy: -217.075 Base-Backbone interact. energy: -0.483 local terms energy: -201.466358 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -61.759 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -685.712635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.712635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.712635 (E_RNA) where: Base-Base interactions energy: -477.343 where: short stacking energy: -215.103 Base-Backbone interact. energy: -0.621 local terms energy: -207.748848 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -604.286419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.286419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.286419 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -181.434 Base-Backbone interact. energy: -0.767 local terms energy: -188.270378 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -552.357803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357803 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.370 local terms energy: -190.153741 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.793 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -543.341895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.341895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.341895 (E_RNA) where: Base-Base interactions energy: -360.077 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.249 local terms energy: -183.016528 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -48.121 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -492.420923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.420923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.420923 (E_RNA) where: Base-Base interactions energy: -333.168 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.693 local terms energy: -158.559947 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -427.853656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.853656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.853656 (E_RNA) where: Base-Base interactions energy: -275.168 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.554 local terms energy: -152.131168 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -31.141 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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -387.550497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.550497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.550497 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.479 local terms energy: -136.775284 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -728.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.951125 (E_RNA) where: Base-Base interactions energy: -507.840 where: short stacking energy: -236.930 Base-Backbone interact. energy: -0.002 local terms energy: -221.109003 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -721.110453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.110453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.110453 (E_RNA) where: Base-Base interactions energy: -485.168 where: short stacking energy: -235.577 Base-Backbone interact. energy: -0.301 local terms energy: -235.641385 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -71.226 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -687.519793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.519793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.519793 (E_RNA) where: Base-Base interactions energy: -480.285 where: short stacking energy: -221.075 Base-Backbone interact. energy: -1.544 local terms energy: -205.690604 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -63.011 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -674.101501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.101501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.101501 (E_RNA) where: Base-Base interactions energy: -469.107 where: short stacking energy: -208.098 Base-Backbone interact. energy: -0.623 local terms energy: -204.371661 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -624.349125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.349125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.349125 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.276 local terms energy: -201.499887 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -525.493627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.493627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493627 (E_RNA) where: Base-Base interactions energy: -343.686 where: short stacking energy: -157.136 Base-Backbone interact. energy: -1.275 local terms energy: -180.532324 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -39.550 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -506.786796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.786796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.786796 (E_RNA) where: Base-Base interactions energy: -338.627 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.226 local terms energy: -167.933503 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -468.979536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.979536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.979536 (E_RNA) where: Base-Base interactions energy: -302.742 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.448 local terms energy: -165.789514 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -32.584 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -414.574068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.574068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.574068 (E_RNA) where: Base-Base interactions energy: -261.508 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.566 local terms energy: -152.500713 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -22.795 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -414.232086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232086 (E_RNA) where: Base-Base interactions energy: -272.610 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.962 local terms energy: -140.660472 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -23.718 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -730.359842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.359842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.359842 (E_RNA) where: Base-Base interactions energy: -493.667 where: short stacking energy: -239.248 Base-Backbone interact. energy: -0.723 local terms energy: -235.970124 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -691.142349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.142349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.142349 (E_RNA) where: Base-Base interactions energy: -467.836 where: short stacking energy: -216.476 Base-Backbone interact. energy: -0.365 local terms energy: -222.941156 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -709.149019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.149019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.149019 (E_RNA) where: Base-Base interactions energy: -486.389 where: short stacking energy: -224.311 Base-Backbone interact. energy: -0.591 local terms energy: -222.169081 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -643.510029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.510029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.510029 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -193.679 Base-Backbone interact. energy: -0.047 local terms energy: -204.081886 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -667.703826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.703826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.703826 (E_RNA) where: Base-Base interactions energy: -460.005 where: short stacking energy: -203.595 Base-Backbone interact. energy: 0.131 local terms energy: -207.829190 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -30.090 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -540.667261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.667261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667261 (E_RNA) where: Base-Base interactions energy: -353.878 where: short stacking energy: -155.707 Base-Backbone interact. energy: -1.218 local terms energy: -185.571635 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -39.030 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -506.050305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.050305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050305 (E_RNA) where: Base-Base interactions energy: -339.668 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.268 local terms energy: -166.115005 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -496.004710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004710 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -140.593 Base-Backbone interact. energy: -1.103 local terms energy: -161.124900 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -31.464 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -431.109212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.109212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.109212 (E_RNA) where: Base-Base interactions energy: -274.799 where: short stacking energy: -135.048 Base-Backbone interact. energy: 0.077 local terms energy: -156.386483 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -35.815 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -453.947334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.947334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947334 (E_RNA) where: Base-Base interactions energy: -294.054 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.391 local terms energy: -159.501564 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -25.580 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -718.946225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.946225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.946225 (E_RNA) where: Base-Base interactions energy: -503.701 where: short stacking energy: -223.196 Base-Backbone interact. energy: -0.389 local terms energy: -214.856925 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -726.312807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.312807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.312807 (E_RNA) where: Base-Base interactions energy: -492.210 where: short stacking energy: -242.238 Base-Backbone interact. energy: -0.101 local terms energy: -234.001799 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -69.741 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: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -713.551587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.551587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.551587 (E_RNA) where: Base-Base interactions energy: -484.830 where: short stacking energy: -220.558 Base-Backbone interact. energy: -0.585 local terms energy: -228.136594 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -645.587984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.587984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.587984 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -206.028 Base-Backbone interact. energy: 1.206 local terms energy: -200.664677 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -56.883 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -655.377398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.377398 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -200.373 Base-Backbone interact. energy: -1.117 local terms energy: -208.251541 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -549.632476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.632476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632476 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.637 local terms energy: -174.445975 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -538.987724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987724 (E_RNA) where: Base-Base interactions energy: -357.408 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.482 local terms energy: -181.097539 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -485.671823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.671823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.671823 (E_RNA) where: Base-Base interactions energy: -302.234 where: short stacking energy: -125.539 Base-Backbone interact. energy: 0.765 local terms energy: -184.202793 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -471.061154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.061154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.061154 (E_RNA) where: Base-Base interactions energy: -299.898 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.595 local terms energy: -170.567828 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -420.559106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.559106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.559106 (E_RNA) where: Base-Base interactions energy: -272.601 where: short stacking energy: -118.282 Base-Backbone interact. energy: 0.280 local terms energy: -148.238013 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -712.820610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.820610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.820610 (E_RNA) where: Base-Base interactions energy: -483.934 where: short stacking energy: -230.245 Base-Backbone interact. energy: -0.417 local terms energy: -228.469473 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -68.591 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -699.708417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.708417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.708417 (E_RNA) where: Base-Base interactions energy: -467.918 where: short stacking energy: -217.742 Base-Backbone interact. energy: -0.328 local terms energy: -231.463039 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -63.271 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -703.577751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.577751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.577751 (E_RNA) where: Base-Base interactions energy: -474.084 where: short stacking energy: -225.465 Base-Backbone interact. energy: -0.825 local terms energy: -228.668529 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -67.563 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -677.075917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.075917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.075917 (E_RNA) where: Base-Base interactions energy: -463.991 where: short stacking energy: -213.620 Base-Backbone interact. energy: -0.902 local terms energy: -212.183145 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -635.908073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.908073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.908073 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -191.304 Base-Backbone interact. energy: -0.433 local terms energy: -202.507054 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -527.986532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.986532 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -152.597 Base-Backbone interact. energy: -1.441 local terms energy: -182.934178 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -511.975752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.975752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975752 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.752 local terms energy: -173.111804 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -31.427 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -483.322907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.322907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322907 (E_RNA) where: Base-Base interactions energy: -323.044 where: short stacking energy: -133.290 Base-Backbone interact. energy: 0.591 local terms energy: -160.870242 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -32.326 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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -473.944657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.944657 (E_RNA) where: Base-Base interactions energy: -312.587 where: short stacking energy: -134.008 Base-Backbone interact. energy: -1.211 local terms energy: -160.146825 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -34.726 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: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -401.113233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.113233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.113233 (E_RNA) where: Base-Base interactions energy: -244.679 where: short stacking energy: -119.734 Base-Backbone interact. energy: 0.184 local terms energy: -156.618547 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -717.726703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.726703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.726703 (E_RNA) where: Base-Base interactions energy: -483.661 where: short stacking energy: -226.596 Base-Backbone interact. energy: -0.834 local terms energy: -233.230995 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -30.355 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -699.613880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.613880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.613880 (E_RNA) where: Base-Base interactions energy: -471.294 where: short stacking energy: -220.842 Base-Backbone interact. energy: -1.452 local terms energy: -226.867838 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -37.056 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -692.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.389533 (E_RNA) where: Base-Base interactions energy: -468.744 where: short stacking energy: -210.131 Base-Backbone interact. energy: -0.112 local terms energy: -223.533920 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -57.899 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -684.663875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.663875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.663875 (E_RNA) where: Base-Base interactions energy: -471.543 where: short stacking energy: -219.823 Base-Backbone interact. energy: -0.513 local terms energy: -212.607731 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -652.606369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.606369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.606369 (E_RNA) where: Base-Base interactions energy: -445.039 where: short stacking energy: -206.110 Base-Backbone interact. energy: -0.216 local terms energy: -207.351337 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -554.414054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414054 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -171.468 Base-Backbone interact. energy: 1.659 local terms energy: -182.093851 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -516.065718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.065718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065718 (E_RNA) where: Base-Base interactions energy: -336.695 where: short stacking energy: -154.006 Base-Backbone interact. energy: 0.260 local terms energy: -179.630758 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -485.016175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.016175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.016175 (E_RNA) where: Base-Base interactions energy: -313.253 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.833 local terms energy: -170.929931 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -29.347 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -485.187338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.187338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.187338 (E_RNA) where: Base-Base interactions energy: -321.650 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.588 local terms energy: -162.949002 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -28.895 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -397.705302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.705302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.705302 (E_RNA) where: Base-Base interactions energy: -260.859 where: short stacking energy: -114.531 Base-Backbone interact. energy: 1.203 local terms energy: -138.049205 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -19.958 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: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -720.510611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.510611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.510611 (E_RNA) where: Base-Base interactions energy: -494.468 where: short stacking energy: -226.567 Base-Backbone interact. energy: 0.612 local terms energy: -226.654250 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -709.209707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.209707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.209707 (E_RNA) where: Base-Base interactions energy: -484.745 where: short stacking energy: -216.516 Base-Backbone interact. energy: -0.456 local terms energy: -224.008453 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -698.013664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.013664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.013664 (E_RNA) where: Base-Base interactions energy: -484.037 where: short stacking energy: -224.915 Base-Backbone interact. energy: 2.081 local terms energy: -216.057080 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -64.168 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -647.898239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.898239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.898239 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -196.402 Base-Backbone interact. energy: -0.169 local terms energy: -204.951657 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -60.895 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -673.528697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.528697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.528697 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -210.300 Base-Backbone interact. energy: -0.090 local terms energy: -204.762333 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -58.737 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: 119 Temperature: 1.150000 Total energy: -546.927738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.927738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927738 (E_RNA) where: Base-Base interactions energy: -369.592 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.099 local terms energy: -177.236645 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -41.114 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -514.323517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.323517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323517 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.015 local terms energy: -167.411136 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -45.458 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -519.158107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.158107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158107 (E_RNA) where: Base-Base interactions energy: -347.661 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.697 local terms energy: -170.799673 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -42.885 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: 119 Temperature: 1.300000 Total energy: -471.203286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.203286 (E_RNA) where: Base-Base interactions energy: -313.193 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.107 local terms energy: -157.903551 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -417.806977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.806977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.806977 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.436 local terms energy: -161.223809 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.916 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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -739.807867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.807867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.807867 (E_RNA) where: Base-Base interactions energy: -492.940 where: short stacking energy: -231.599 Base-Backbone interact. energy: -0.912 local terms energy: -245.956374 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -701.192203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.192203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.192203 (E_RNA) where: Base-Base interactions energy: -485.578 where: short stacking energy: -229.872 Base-Backbone interact. energy: -0.191 local terms energy: -215.422961 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -64.285 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -713.114590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.114590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.114590 (E_RNA) where: Base-Base interactions energy: -491.828 where: short stacking energy: -230.728 Base-Backbone interact. energy: -0.518 local terms energy: -220.768652 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -68.063 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -629.836681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.836681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.836681 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -196.398 Base-Backbone interact. energy: -0.169 local terms energy: -182.885583 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -676.024698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.024698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.024698 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -222.165 Base-Backbone interact. energy: -0.240 local terms energy: -206.795268 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -549.644685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.644685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.644685 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.341 local terms energy: -189.828246 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -42.972 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -524.394804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394804 (E_RNA) where: Base-Base interactions energy: -356.845 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.587 local terms energy: -166.962708 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -41.180 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -490.840564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840564 (E_RNA) where: Base-Base interactions energy: -325.444 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.599 local terms energy: -164.797332 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -33.655 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -411.970739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.970739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.970739 (E_RNA) where: Base-Base interactions energy: -256.329 where: short stacking energy: -117.768 Base-Backbone interact. energy: 0.257 local terms energy: -155.898946 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -470.711947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.711947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.711947 (E_RNA) where: Base-Base interactions energy: -317.890 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.265 local terms energy: -152.556833 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -18.548 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -730.577174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.577174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.577174 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -227.832 Base-Backbone interact. energy: -0.027 local terms energy: -246.047010 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -69.387 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -726.074553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.074553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.074553 (E_RNA) where: Base-Base interactions energy: -494.892 where: short stacking energy: -221.067 Base-Backbone interact. energy: -0.402 local terms energy: -230.779839 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -64.693 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: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -690.605751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.605751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.605751 (E_RNA) where: Base-Base interactions energy: -468.013 where: short stacking energy: -217.496 Base-Backbone interact. energy: 0.120 local terms energy: -222.712356 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -657.730420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.730420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.730420 (E_RNA) where: Base-Base interactions energy: -443.042 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.517 local terms energy: -214.171337 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -660.113360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.113360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.113360 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -194.395 Base-Backbone interact. energy: -0.237 local terms energy: -234.875153 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -544.007899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.007899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007899 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.755 local terms energy: -177.935053 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -525.691109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.691109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.691109 (E_RNA) where: Base-Base interactions energy: -369.805 where: short stacking energy: -152.148 Base-Backbone interact. energy: 0.888 local terms energy: -156.774564 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -35.618 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -453.253653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.253653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.253653 (E_RNA) where: Base-Base interactions energy: -309.734 where: short stacking energy: -128.442 Base-Backbone interact. energy: -1.141 local terms energy: -142.378142 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -23.671 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -455.402418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.402418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402418 (E_RNA) where: Base-Base interactions energy: -293.809 where: short stacking energy: -127.654 Base-Backbone interact. energy: -0.074 local terms energy: -161.519503 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -36.174 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -456.174208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.174208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.174208 (E_RNA) where: Base-Base interactions energy: -305.841 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.514 local terms energy: -149.819343 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -724.668466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.668466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.668466 (E_RNA) where: Base-Base interactions energy: -498.866 where: short stacking energy: -229.722 Base-Backbone interact. energy: -0.393 local terms energy: -225.409256 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -719.311247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.311247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.311247 (E_RNA) where: Base-Base interactions energy: -492.322 where: short stacking energy: -237.383 Base-Backbone interact. energy: -0.344 local terms energy: -226.645460 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -66.616 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -677.210008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.210008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.210008 (E_RNA) where: Base-Base interactions energy: -468.709 where: short stacking energy: -208.039 Base-Backbone interact. energy: 2.559 local terms energy: -211.060472 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -56.518 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -675.354823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.354823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.354823 (E_RNA) where: Base-Base interactions energy: -447.924 where: short stacking energy: -204.613 Base-Backbone interact. energy: -0.118 local terms energy: -227.313709 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -63.434 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -666.118279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.118279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.118279 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -211.230 Base-Backbone interact. energy: -0.771 local terms energy: -216.408551 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -59.801 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -552.648416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.648416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648416 (E_RNA) where: Base-Base interactions energy: -368.271 where: short stacking energy: -168.258 Base-Backbone interact. energy: -2.216 local terms energy: -182.161777 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -456.340282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.340282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.340282 (E_RNA) where: Base-Base interactions energy: -292.935 where: short stacking energy: -131.474 Base-Backbone interact. energy: -1.819 local terms energy: -161.586313 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -508.939532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.939532 (E_RNA) where: Base-Base interactions energy: -330.487 where: short stacking energy: -133.972 Base-Backbone interact. energy: 0.952 local terms energy: -179.404371 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -33.886 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -457.138495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.138495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.138495 (E_RNA) where: Base-Base interactions energy: -305.728 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.991 local terms energy: -150.418656 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -431.238459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.238459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.238459 (E_RNA) where: Base-Base interactions energy: -278.340 where: short stacking energy: -116.729 Base-Backbone interact. energy: 0.275 local terms energy: -153.174109 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -727.930836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.930836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.930836 (E_RNA) where: Base-Base interactions energy: -515.973 where: short stacking energy: -237.473 Base-Backbone interact. energy: 4.469 local terms energy: -216.427355 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -64.263 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -676.012200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.012200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.012200 (E_RNA) where: Base-Base interactions energy: -464.283 where: short stacking energy: -203.426 Base-Backbone interact. energy: -0.620 local terms energy: -211.108630 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -698.885059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.885059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.885059 (E_RNA) where: Base-Base interactions energy: -474.194 where: short stacking energy: -225.326 Base-Backbone interact. energy: -1.004 local terms energy: -223.686912 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -60.910 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -684.277997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.277997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.277997 (E_RNA) where: Base-Base interactions energy: -454.109 where: short stacking energy: -213.726 Base-Backbone interact. energy: -0.438 local terms energy: -229.730809 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -63.810 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -676.924865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.924865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.924865 (E_RNA) where: Base-Base interactions energy: -468.977 where: short stacking energy: -209.300 Base-Backbone interact. energy: -0.398 local terms energy: -207.549473 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -59.100 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -524.280940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280940 (E_RNA) where: Base-Base interactions energy: -338.425 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.001 local terms energy: -185.854178 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -480.725074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.725074 (E_RNA) where: Base-Base interactions energy: -305.944 where: short stacking energy: -162.805 Base-Backbone interact. energy: 0.392 local terms energy: -175.173128 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -42.712 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -503.267306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.267306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.267306 (E_RNA) where: Base-Base interactions energy: -340.303 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.240 local terms energy: -162.723829 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -32.322 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: 123 Temperature: 1.300000 Total energy: -478.155444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.155444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.155444 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.213 local terms energy: -170.754825 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -35.323 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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -457.212970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.212970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.212970 (E_RNA) where: Base-Base interactions energy: -296.026 where: short stacking energy: -113.903 Base-Backbone interact. energy: 0.969 local terms energy: -162.156665 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -702.585685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.585685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.585685 (E_RNA) where: Base-Base interactions energy: -467.905 where: short stacking energy: -215.148 Base-Backbone interact. energy: -0.365 local terms energy: -234.315896 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -729.051160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.051160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.051160 (E_RNA) where: Base-Base interactions energy: -502.351 where: short stacking energy: -226.953 Base-Backbone interact. energy: 0.025 local terms energy: -226.725155 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -65.246 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -694.686073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.686073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.686073 (E_RNA) where: Base-Base interactions energy: -477.702 where: short stacking energy: -222.450 Base-Backbone interact. energy: -0.305 local terms energy: -216.679961 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -66.099 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -675.960026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.960026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.960026 (E_RNA) where: Base-Base interactions energy: -450.634 where: short stacking energy: -207.142 Base-Backbone interact. energy: -0.119 local terms energy: -225.206562 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -61.016 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -649.980283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.980283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.980283 (E_RNA) where: Base-Base interactions energy: -447.430 where: short stacking energy: -193.555 Base-Backbone interact. energy: -0.686 local terms energy: -201.864006 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -505.177672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.177672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.177672 (E_RNA) where: Base-Base interactions energy: -337.172 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.464 local terms energy: -167.541836 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -32.626 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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -521.495897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.495897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.495897 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -163.881 Base-Backbone interact. energy: -1.213 local terms energy: -153.629504 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -442.552546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.552546 (E_RNA) where: Base-Base interactions energy: -281.957 where: short stacking energy: -131.907 Base-Backbone interact. energy: 1.908 local terms energy: -162.503701 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -486.337763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.337763 (E_RNA) where: Base-Base interactions energy: -329.630 where: short stacking energy: -139.200 Base-Backbone interact. energy: -1.765 local terms energy: -154.943435 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -474.944395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.944395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.944395 (E_RNA) where: Base-Base interactions energy: -322.340 where: short stacking energy: -142.670 Base-Backbone interact. energy: 1.580 local terms energy: -154.184277 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -698.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.920951 (E_RNA) where: Base-Base interactions energy: -479.803 where: short stacking energy: -214.117 Base-Backbone interact. energy: -0.483 local terms energy: -218.634833 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -720.186766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.186766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.186766 (E_RNA) where: Base-Base interactions energy: -501.065 where: short stacking energy: -227.072 Base-Backbone interact. energy: -0.540 local terms energy: -218.581697 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -62.294 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -693.132857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.132857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.132857 (E_RNA) where: Base-Base interactions energy: -463.511 where: short stacking energy: -209.962 Base-Backbone interact. energy: -0.003 local terms energy: -229.618660 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -698.647618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.647618 (E_RNA) where: Base-Base interactions energy: -474.300 where: short stacking energy: -223.313 Base-Backbone interact. energy: 0.332 local terms energy: -224.679287 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -654.945567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.945567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.945567 (E_RNA) where: Base-Base interactions energy: -457.157 where: short stacking energy: -207.586 Base-Backbone interact. energy: -1.141 local terms energy: -196.648424 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -536.288467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288467 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -162.880 Base-Backbone interact. energy: -1.163 local terms energy: -175.600787 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -510.156232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.156232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156232 (E_RNA) where: Base-Base interactions energy: -340.876 where: short stacking energy: -146.235 Base-Backbone interact. energy: -1.240 local terms energy: -168.040184 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -496.553467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.553467 (E_RNA) where: Base-Base interactions energy: -338.938 where: short stacking energy: -143.279 Base-Backbone interact. energy: 0.973 local terms energy: -158.588973 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -31.272 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -420.224911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.224911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.224911 (E_RNA) where: Base-Base interactions energy: -274.298 where: short stacking energy: -127.439 Base-Backbone interact. energy: 3.531 local terms energy: -149.458034 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -25.623 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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -460.242385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.242385 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -133.274 Base-Backbone interact. energy: 0.755 local terms energy: -132.792464 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -24.665 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -743.107909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.107909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.107909 (E_RNA) where: Base-Base interactions energy: -509.820 where: short stacking energy: -239.110 Base-Backbone interact. energy: -0.170 local terms energy: -233.117831 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -68.145 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -701.450573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.450573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.450573 (E_RNA) where: Base-Base interactions energy: -475.338 where: short stacking energy: -212.235 Base-Backbone interact. energy: -0.440 local terms energy: -225.671921 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -60.998 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -700.363749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.363749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.363749 (E_RNA) where: Base-Base interactions energy: -476.591 where: short stacking energy: -214.241 Base-Backbone interact. energy: -0.622 local terms energy: -223.150574 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -64.868 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -667.596903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.596903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.596903 (E_RNA) where: Base-Base interactions energy: -459.414 where: short stacking energy: -214.147 Base-Backbone interact. energy: -0.203 local terms energy: -207.980219 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -645.715984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.715984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.715984 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -201.424 Base-Backbone interact. energy: -0.121 local terms energy: -212.589187 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -55.019 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -552.755239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755239 (E_RNA) where: Base-Base interactions energy: -361.913 where: short stacking energy: -165.473 Base-Backbone interact. energy: 0.760 local terms energy: -191.602647 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -43.654 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -493.913235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.913235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.913235 (E_RNA) where: Base-Base interactions energy: -312.953 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.585 local terms energy: -180.375471 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -34.668 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -503.641508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.641508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.641508 (E_RNA) where: Base-Base interactions energy: -349.440 where: short stacking energy: -158.397 Base-Backbone interact. energy: -1.281 local terms energy: -152.921420 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -38.717 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -492.024472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.024472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024472 (E_RNA) where: Base-Base interactions energy: -326.821 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.680 local terms energy: -164.523730 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -405.348658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.348658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348658 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.007 local terms energy: -155.679161 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -742.902485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.902485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.902485 (E_RNA) where: Base-Base interactions energy: -510.073 where: short stacking energy: -239.871 Base-Backbone interact. energy: -0.560 local terms energy: -232.269820 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -31.315 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -700.141832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.141832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.141832 (E_RNA) where: Base-Base interactions energy: -477.990 where: short stacking energy: -222.189 Base-Backbone interact. energy: -0.369 local terms energy: -221.782682 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -63.842 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -703.144835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.144835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.144835 (E_RNA) where: Base-Base interactions energy: -477.744 where: short stacking energy: -216.476 Base-Backbone interact. energy: -0.111 local terms energy: -225.290077 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -662.060536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.060536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.060536 (E_RNA) where: Base-Base interactions energy: -454.955 where: short stacking energy: -202.202 Base-Backbone interact. energy: -0.497 local terms energy: -206.608005 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -50.588 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -662.992694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.992694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.992694 (E_RNA) where: Base-Base interactions energy: -467.450 where: short stacking energy: -217.760 Base-Backbone interact. energy: -0.332 local terms energy: -195.210897 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -57.181 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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -549.394691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394691 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -157.683 Base-Backbone interact. energy: -1.573 local terms energy: -194.903211 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -488.337840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.337840 (E_RNA) where: Base-Base interactions energy: -317.419 where: short stacking energy: -142.489 Base-Backbone interact. energy: -1.016 local terms energy: -169.902730 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -533.065559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.065559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.065559 (E_RNA) where: Base-Base interactions energy: -345.903 where: short stacking energy: -153.708 Base-Backbone interact. energy: 0.205 local terms energy: -187.367886 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -28.455 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -469.582476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582476 (E_RNA) where: Base-Base interactions energy: -315.295 where: short stacking energy: -126.583 Base-Backbone interact. energy: -1.390 local terms energy: -152.897037 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -414.847702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.847702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.847702 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -119.944 Base-Backbone interact. energy: -1.138 local terms energy: -142.003910 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -732.028412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.028412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.028412 (E_RNA) where: Base-Base interactions energy: -511.746 where: short stacking energy: -230.180 Base-Backbone interact. energy: -0.393 local terms energy: -219.889411 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -59.599 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -693.410014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.410014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.410014 (E_RNA) where: Base-Base interactions energy: -474.256 where: short stacking energy: -217.387 Base-Backbone interact. energy: -0.289 local terms energy: -218.864397 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -58.365 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -690.353321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.353321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.353321 (E_RNA) where: Base-Base interactions energy: -473.100 where: short stacking energy: -209.151 Base-Backbone interact. energy: -0.799 local terms energy: -216.454214 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -622.104686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.104686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.104686 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -182.161 Base-Backbone interact. energy: -0.532 local terms energy: -197.922125 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.697 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -563.542160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.542160 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.689 local terms energy: -177.866283 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -626.347910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.347910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.347910 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -185.399 Base-Backbone interact. energy: -1.146 local terms energy: -201.729886 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -50.849 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -533.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.450966 (E_RNA) where: Base-Base interactions energy: -355.851 where: short stacking energy: -153.447 Base-Backbone interact. energy: -1.482 local terms energy: -176.118367 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -34.395 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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -513.317704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317704 (E_RNA) where: Base-Base interactions energy: -344.827 where: short stacking energy: -147.544 Base-Backbone interact. energy: 0.102 local terms energy: -168.592329 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -471.575025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.575025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.575025 (E_RNA) where: Base-Base interactions energy: -322.371 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.869 local terms energy: -148.335009 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -29.292 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -389.848586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.848586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.848586 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -120.308 Base-Backbone interact. energy: 0.741 local terms energy: -147.743737 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -730.271282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.271282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.271282 (E_RNA) where: Base-Base interactions energy: -507.522 where: short stacking energy: -226.846 Base-Backbone interact. energy: -0.323 local terms energy: -222.426277 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -714.092406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.092406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.092406 (E_RNA) where: Base-Base interactions energy: -490.099 where: short stacking energy: -226.640 Base-Backbone interact. energy: 1.836 local terms energy: -225.829705 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -62.198 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -695.113366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.113366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.113366 (E_RNA) where: Base-Base interactions energy: -477.253 where: short stacking energy: -221.938 Base-Backbone interact. energy: -0.374 local terms energy: -217.486582 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -63.506 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -633.081791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.081791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.081791 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -196.935 Base-Backbone interact. energy: -0.937 local terms energy: -198.692069 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -549.389711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389711 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.398 local terms energy: -175.489311 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -39.573 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: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -628.907953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.907953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.907953 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -185.511 Base-Backbone interact. energy: -0.470 local terms energy: -194.132825 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -45.621 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -534.438938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438938 (E_RNA) where: Base-Base interactions energy: -342.542 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.557 local terms energy: -191.339461 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -33.627 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: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -500.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386155 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -148.563 Base-Backbone interact. energy: 1.080 local terms energy: -169.577839 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -476.323125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.323125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.323125 (E_RNA) where: Base-Base interactions energy: -312.045 where: short stacking energy: -136.663 Base-Backbone interact. energy: 0.284 local terms energy: -164.561783 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -394.550479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.550479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.550479 (E_RNA) where: Base-Base interactions energy: -243.738 where: short stacking energy: -118.309 Base-Backbone interact. energy: -1.011 local terms energy: -149.801062 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -735.132569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.132569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.132569 (E_RNA) where: Base-Base interactions energy: -505.750 where: short stacking energy: -239.500 Base-Backbone interact. energy: -0.832 local terms energy: -228.550226 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -69.455 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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -708.772387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.772387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.772387 (E_RNA) where: Base-Base interactions energy: -491.489 where: short stacking energy: -222.267 Base-Backbone interact. energy: -1.131 local terms energy: -216.153083 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -694.262003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.262003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.262003 (E_RNA) where: Base-Base interactions energy: -463.016 where: short stacking energy: -218.883 Base-Backbone interact. energy: -0.059 local terms energy: -231.186300 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -31.458 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -663.838929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.838929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.838929 (E_RNA) where: Base-Base interactions energy: -455.480 where: short stacking energy: -207.126 Base-Backbone interact. energy: -0.043 local terms energy: -208.315863 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -647.863686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.863686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.863686 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -187.617 Base-Backbone interact. energy: -0.769 local terms energy: -202.618248 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -47.214 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -547.235615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235615 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -161.146 Base-Backbone interact. energy: -1.392 local terms energy: -172.525223 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -34.594 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -536.036715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.036715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.036715 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.480 local terms energy: -189.079963 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -43.816 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -502.563222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.563222 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -133.617 Base-Backbone interact. energy: -1.839 local terms energy: -166.511033 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -31.930 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -485.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809936 (E_RNA) where: Base-Base interactions energy: -333.296 where: short stacking energy: -141.363 Base-Backbone interact. energy: 0.076 local terms energy: -152.589326 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -29.689 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -387.246070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.246070 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.580 local terms energy: -137.544826 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -19.472 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -744.338299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.338299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.338299 (E_RNA) where: Base-Base interactions energy: -511.787 where: short stacking energy: -247.892 Base-Backbone interact. energy: -0.010 local terms energy: -232.541458 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -68.739 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -719.705397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.705397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.705397 (E_RNA) where: Base-Base interactions energy: -496.525 where: short stacking energy: -239.138 Base-Backbone interact. energy: -0.256 local terms energy: -222.925007 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -71.262 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: 131 Temperature: 1.000000 Total energy: -703.331757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.331757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.331757 (E_RNA) where: Base-Base interactions energy: -486.008 where: short stacking energy: -221.694 Base-Backbone interact. energy: -0.020 local terms energy: -217.303295 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -65.363 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -672.522972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.522972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.522972 (E_RNA) where: Base-Base interactions energy: -463.687 where: short stacking energy: -209.220 Base-Backbone interact. energy: 0.107 local terms energy: -208.943273 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -31.744 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -629.447807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.447807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.447807 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -186.815 Base-Backbone interact. energy: -1.150 local terms energy: -186.091942 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -539.396777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396777 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.320 local terms energy: -182.280198 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.010 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -503.658720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.658720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.658720 (E_RNA) where: Base-Base interactions energy: -335.898 where: short stacking energy: -142.508 Base-Backbone interact. energy: 0.278 local terms energy: -168.038488 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -489.901301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.901301 (E_RNA) where: Base-Base interactions energy: -329.115 where: short stacking energy: -145.558 Base-Backbone interact. energy: 0.481 local terms energy: -161.266618 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -37.672 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -491.403412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.403412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.403412 (E_RNA) where: Base-Base interactions energy: -326.576 where: short stacking energy: -137.616 Base-Backbone interact. energy: 1.912 local terms energy: -166.739015 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -400.959338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.959338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.959338 (E_RNA) where: Base-Base interactions energy: -251.030 where: short stacking energy: -110.455 Base-Backbone interact. energy: -0.521 local terms energy: -149.408601 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -16.062 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -732.674143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.674143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.674143 (E_RNA) where: Base-Base interactions energy: -503.676 where: short stacking energy: -234.332 Base-Backbone interact. energy: -0.825 local terms energy: -228.173143 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -33.024 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -718.833813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.833813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.833813 (E_RNA) where: Base-Base interactions energy: -488.957 where: short stacking energy: -233.892 Base-Backbone interact. energy: -0.365 local terms energy: -229.512362 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -71.905 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: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -688.661542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.661542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.661542 (E_RNA) where: Base-Base interactions energy: -468.739 where: short stacking energy: -216.747 Base-Backbone interact. energy: -0.530 local terms energy: -219.392295 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -61.961 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -686.981874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.981874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.981874 (E_RNA) where: Base-Base interactions energy: -467.436 where: short stacking energy: -216.249 Base-Backbone interact. energy: -0.013 local terms energy: -219.533120 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -647.458522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.458522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.458522 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -188.712 Base-Backbone interact. energy: 0.071 local terms energy: -204.903423 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -540.086729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086729 (E_RNA) where: Base-Base interactions energy: -358.072 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.630 local terms energy: -181.384476 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -37.162 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: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -522.319616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.319616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.319616 (E_RNA) where: Base-Base interactions energy: -350.919 where: short stacking energy: -155.855 Base-Backbone interact. energy: 2.772 local terms energy: -174.172285 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -40.440 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -489.265795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.265795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.265795 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -147.296 Base-Backbone interact. energy: 1.989 local terms energy: -168.492791 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -29.155 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.210382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.210382 (E_RNA) where: Base-Base interactions energy: -329.590 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.764 local terms energy: -157.856068 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -400.783348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.783348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.783348 (E_RNA) where: Base-Base interactions energy: -252.961 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.401 local terms energy: -147.421479 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -729.812073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.812073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.812073 (E_RNA) where: Base-Base interactions energy: -509.271 where: short stacking energy: -228.565 Base-Backbone interact. energy: -0.049 local terms energy: -220.492404 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -64.307 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -695.471210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.471210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.471210 (E_RNA) where: Base-Base interactions energy: -484.938 where: short stacking energy: -219.417 Base-Backbone interact. energy: 0.148 local terms energy: -210.680436 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -699.990352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.990352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.990352 (E_RNA) where: Base-Base interactions energy: -478.182 where: short stacking energy: -216.083 Base-Backbone interact. energy: -1.111 local terms energy: -220.697481 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -670.855109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.855109 (E_RNA) where: Base-Base interactions energy: -460.689 where: short stacking energy: -208.487 Base-Backbone interact. energy: 0.100 local terms energy: -210.265654 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -640.626326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.626326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.626326 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -199.485 Base-Backbone interact. energy: -1.154 local terms energy: -202.708165 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -526.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.911145 (E_RNA) where: Base-Base interactions energy: -346.635 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.932 local terms energy: -179.343559 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -33.671 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -532.399243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.399243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399243 (E_RNA) where: Base-Base interactions energy: -348.078 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.138 local terms energy: -184.183335 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -516.390331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.390331 (E_RNA) where: Base-Base interactions energy: -348.756 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.830 local terms energy: -166.804833 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -40.840 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -458.083198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.083198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.083198 (E_RNA) where: Base-Base interactions energy: -306.022 where: short stacking energy: -119.656 Base-Backbone interact. energy: -1.069 local terms energy: -150.992201 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -395.936423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.936423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.936423 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -114.505 Base-Backbone interact. energy: -1.019 local terms energy: -145.578460 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -24.472 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -735.039321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.039321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.039321 (E_RNA) where: Base-Base interactions energy: -499.248 where: short stacking energy: -239.517 Base-Backbone interact. energy: -0.351 local terms energy: -235.440199 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -68.359 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -720.797426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.797426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.797426 (E_RNA) where: Base-Base interactions energy: -491.972 where: short stacking energy: -232.274 Base-Backbone interact. energy: -0.843 local terms energy: -227.982143 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -698.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.415238 (E_RNA) where: Base-Base interactions energy: -482.800 where: short stacking energy: -226.184 Base-Backbone interact. energy: -0.060 local terms energy: -215.555037 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -686.475829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.475829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.475829 (E_RNA) where: Base-Base interactions energy: -479.292 where: short stacking energy: -217.839 Base-Backbone interact. energy: -1.034 local terms energy: -206.150029 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -32.048 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -633.053457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.053457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.053457 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -189.632 Base-Backbone interact. energy: -0.548 local terms energy: -190.251880 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -529.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129683 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.879 local terms energy: -173.684863 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -519.777107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.777107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.777107 (E_RNA) where: Base-Base interactions energy: -349.620 where: short stacking energy: -159.969 Base-Backbone interact. energy: -1.466 local terms energy: -168.691744 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -34.211 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -498.865281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.865281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.865281 (E_RNA) where: Base-Base interactions energy: -322.516 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.186 local terms energy: -176.163566 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -475.506353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.506353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.506353 (E_RNA) where: Base-Base interactions energy: -320.910 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.547 local terms energy: -154.049819 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -29.125 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -440.370277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.370277 (E_RNA) where: Base-Base interactions energy: -293.611 where: short stacking energy: -125.588 Base-Backbone interact. energy: 2.804 local terms energy: -149.563596 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -726.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.504255 (E_RNA) where: Base-Base interactions energy: -499.658 where: short stacking energy: -226.948 Base-Backbone interact. energy: -0.142 local terms energy: -226.704137 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -703.731964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.731964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.731964 (E_RNA) where: Base-Base interactions energy: -487.254 where: short stacking energy: -220.000 Base-Backbone interact. energy: -0.270 local terms energy: -216.207726 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -61.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -712.302295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.302295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.302295 (E_RNA) where: Base-Base interactions energy: -492.604 where: short stacking energy: -228.854 Base-Backbone interact. energy: -1.087 local terms energy: -218.611011 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -68.424 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -681.031788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.031788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.031788 (E_RNA) where: Base-Base interactions energy: -469.431 where: short stacking energy: -206.814 Base-Backbone interact. energy: -0.986 local terms energy: -210.614542 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -650.027377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.027377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.027377 (E_RNA) where: Base-Base interactions energy: -456.976 where: short stacking energy: -197.648 Base-Backbone interact. energy: -0.192 local terms energy: -192.858961 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -58.490 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -538.642812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.642812 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -166.578 Base-Backbone interact. energy: -1.180 local terms energy: -181.385942 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -512.453884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.453884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.453884 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.914 local terms energy: -169.059647 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -28.362 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -529.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.720947 (E_RNA) where: Base-Base interactions energy: -353.732 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.332 local terms energy: -175.657462 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -36.806 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: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -468.854222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.854222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.854222 (E_RNA) where: Base-Base interactions energy: -316.388 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.538 local terms energy: -151.929049 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -33.481 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -468.824412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.824412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.824412 (E_RNA) where: Base-Base interactions energy: -324.656 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.432 local terms energy: -143.736370 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -732.617630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.617630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.617630 (E_RNA) where: Base-Base interactions energy: -496.615 where: short stacking energy: -233.566 Base-Backbone interact. energy: 0.183 local terms energy: -236.185065 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -64.033 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -722.876954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.876954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.876954 (E_RNA) where: Base-Base interactions energy: -492.209 where: short stacking energy: -234.242 Base-Backbone interact. energy: -0.057 local terms energy: -230.611092 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -70.271 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -709.009926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.009926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.009926 (E_RNA) where: Base-Base interactions energy: -481.983 where: short stacking energy: -224.476 Base-Backbone interact. energy: -0.065 local terms energy: -226.961921 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -70.984 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -695.558604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.558604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.558604 (E_RNA) where: Base-Base interactions energy: -468.904 where: short stacking energy: -212.523 Base-Backbone interact. energy: -0.060 local terms energy: -226.595228 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -60.792 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -658.885402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.885402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.885402 (E_RNA) where: Base-Base interactions energy: -458.193 where: short stacking energy: -206.904 Base-Backbone interact. energy: -0.441 local terms energy: -200.250683 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -61.900 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -529.893666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.893666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.893666 (E_RNA) where: Base-Base interactions energy: -346.448 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.609 local terms energy: -182.836881 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -504.482249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.482249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.482249 (E_RNA) where: Base-Base interactions energy: -335.506 where: short stacking energy: -153.100 Base-Backbone interact. energy: -1.656 local terms energy: -167.321100 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -36.183 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -510.318951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.318951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.318951 (E_RNA) where: Base-Base interactions energy: -340.259 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.577 local terms energy: -169.483265 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -22.697 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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -481.702589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.702589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.702589 (E_RNA) where: Base-Base interactions energy: -317.281 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.706 local terms energy: -163.715202 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -458.231612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.231612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.231612 (E_RNA) where: Base-Base interactions energy: -312.330 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.102 local terms energy: -145.799951 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -27.771 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -713.682789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.682789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.682789 (E_RNA) where: Base-Base interactions energy: -483.539 where: short stacking energy: -225.789 Base-Backbone interact. energy: -0.928 local terms energy: -229.216527 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -62.075 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -723.336535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.336535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.336535 (E_RNA) where: Base-Base interactions energy: -493.616 where: short stacking energy: -228.471 Base-Backbone interact. energy: -0.018 local terms energy: -229.702399 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -69.346 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -695.599898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.599898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.599898 (E_RNA) where: Base-Base interactions energy: -482.370 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.021 local terms energy: -213.208197 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.848 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -687.812753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.812753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.812753 (E_RNA) where: Base-Base interactions energy: -468.044 where: short stacking energy: -218.347 Base-Backbone interact. energy: 0.710 local terms energy: -220.478475 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -34.555 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -660.462358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.462358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.462358 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -195.511 Base-Backbone interact. energy: 0.042 local terms energy: -208.479146 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -500.581882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581882 (E_RNA) where: Base-Base interactions energy: -330.992 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.235 local terms energy: -169.354282 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -504.814057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.814057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814057 (E_RNA) where: Base-Base interactions energy: -347.822 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.239 local terms energy: -156.753691 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -494.853624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.853624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853624 (E_RNA) where: Base-Base interactions energy: -340.551 where: short stacking energy: -141.411 Base-Backbone interact. energy: 0.043 local terms energy: -154.345618 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -481.357542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.357542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.357542 (E_RNA) where: Base-Base interactions energy: -316.906 where: short stacking energy: -134.356 Base-Backbone interact. energy: 1.478 local terms energy: -165.929231 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -29.815 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -445.458947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.458947 (E_RNA) where: Base-Base interactions energy: -306.011 where: short stacking energy: -132.905 Base-Backbone interact. energy: -1.146 local terms energy: -138.301997 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -24.953 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -706.778635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.778635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.778635 (E_RNA) where: Base-Base interactions energy: -473.797 where: short stacking energy: -222.301 Base-Backbone interact. energy: -0.287 local terms energy: -232.694721 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -714.471554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.471554 (E_RNA) where: Base-Base interactions energy: -488.884 where: short stacking energy: -229.155 Base-Backbone interact. energy: -0.102 local terms energy: -225.485412 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -699.650855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.650855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.650855 (E_RNA) where: Base-Base interactions energy: -485.438 where: short stacking energy: -232.188 Base-Backbone interact. energy: 1.196 local terms energy: -215.408929 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -667.226564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.226564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.226564 (E_RNA) where: Base-Base interactions energy: -464.969 where: short stacking energy: -206.136 Base-Backbone interact. energy: -2.758 local terms energy: -199.499267 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -56.256 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -654.908916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.908916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.908916 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -201.451 Base-Backbone interact. energy: -0.219 local terms energy: -210.384465 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -529.356265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.356265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356265 (E_RNA) where: Base-Base interactions energy: -352.173 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.383 local terms energy: -176.799743 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -28.013 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: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -511.696187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.696187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.696187 (E_RNA) where: Base-Base interactions energy: -339.416 where: short stacking energy: -162.579 Base-Backbone interact. energy: -1.381 local terms energy: -170.899027 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -43.816 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: 138 Temperature: 1.250000 Total energy: -484.091395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.091395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.091395 (E_RNA) where: Base-Base interactions energy: -326.040 where: short stacking energy: -140.625 Base-Backbone interact. energy: 0.356 local terms energy: -158.406962 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -36.320 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: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -477.260144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.260144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.260144 (E_RNA) where: Base-Base interactions energy: -321.869 where: short stacking energy: -128.273 Base-Backbone interact. energy: -1.002 local terms energy: -154.388703 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -29.045 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -448.319720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.319720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.319720 (E_RNA) where: Base-Base interactions energy: -285.519 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.641 local terms energy: -162.159957 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -22.326 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -721.212800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.212800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.212800 (E_RNA) where: Base-Base interactions energy: -487.291 where: short stacking energy: -218.847 Base-Backbone interact. energy: -0.514 local terms energy: -233.407789 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -58.921 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -729.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.473030 (E_RNA) where: Base-Base interactions energy: -497.200 where: short stacking energy: -235.876 Base-Backbone interact. energy: -0.896 local terms energy: -231.377021 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -69.824 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -684.980170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.980170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.980170 (E_RNA) where: Base-Base interactions energy: -469.767 where: short stacking energy: -220.709 Base-Backbone interact. energy: -0.253 local terms energy: -214.960478 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -67.229 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -673.459845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.459845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.459845 (E_RNA) where: Base-Base interactions energy: -459.747 where: short stacking energy: -204.119 Base-Backbone interact. energy: -0.490 local terms energy: -213.223463 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -58.240 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -645.147470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.147470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.147470 (E_RNA) where: Base-Base interactions energy: -450.303 where: short stacking energy: -193.069 Base-Backbone interact. energy: -0.272 local terms energy: -194.572406 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -527.626099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.626099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.626099 (E_RNA) where: Base-Base interactions energy: -343.566 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.109 local terms energy: -183.951032 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -38.192 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: 139 Temperature: 1.200000 Total energy: -523.852223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.852223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852223 (E_RNA) where: Base-Base interactions energy: -346.166 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.469 local terms energy: -177.217327 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -35.556 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -489.900795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.900795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900795 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.169 local terms energy: -151.374677 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -487.658582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.658582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658582 (E_RNA) where: Base-Base interactions energy: -313.928 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.770 local terms energy: -172.960805 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -25.587 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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -450.111452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.111452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.111452 (E_RNA) where: Base-Base interactions energy: -310.176 where: short stacking energy: -132.653 Base-Backbone interact. energy: -0.741 local terms energy: -139.194759 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -732.596606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.596606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.596606 (E_RNA) where: Base-Base interactions energy: -506.391 where: short stacking energy: -222.539 Base-Backbone interact. energy: -0.972 local terms energy: -225.233706 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -716.413147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.413147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.413147 (E_RNA) where: Base-Base interactions energy: -483.984 where: short stacking energy: -226.794 Base-Backbone interact. energy: -0.720 local terms energy: -231.710060 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -673.834523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.834523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.834523 (E_RNA) where: Base-Base interactions energy: -463.032 where: short stacking energy: -203.582 Base-Backbone interact. energy: -0.041 local terms energy: -210.761888 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -27.770 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -670.796884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.796884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.796884 (E_RNA) where: Base-Base interactions energy: -464.844 where: short stacking energy: -218.183 Base-Backbone interact. energy: -1.599 local terms energy: -204.353730 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -55.881 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -645.122316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.122316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.122316 (E_RNA) where: Base-Base interactions energy: -445.574 where: short stacking energy: -198.828 Base-Backbone interact. energy: -0.792 local terms energy: -198.756840 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -53.973 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: 140 Temperature: 1.150000 Total energy: -523.023555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.023555 (E_RNA) where: Base-Base interactions energy: -353.190 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.269 local terms energy: -169.564121 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -498.734547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.734547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.734547 (E_RNA) where: Base-Base interactions energy: -319.647 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.164 local terms energy: -178.923390 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -506.547427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.547427 (E_RNA) where: Base-Base interactions energy: -333.192 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.424 local terms energy: -172.932119 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -480.763017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.763017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.763017 (E_RNA) where: Base-Base interactions energy: -315.709 where: short stacking energy: -140.336 Base-Backbone interact. energy: 0.440 local terms energy: -165.494148 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -431.131121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.131121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.131121 (E_RNA) where: Base-Base interactions energy: -291.128 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.336 local terms energy: -139.667038 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -734.733172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.733172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.733172 (E_RNA) where: Base-Base interactions energy: -504.681 where: short stacking energy: -231.739 Base-Backbone interact. energy: -1.230 local terms energy: -228.822330 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -63.466 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -711.864156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.864156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.864156 (E_RNA) where: Base-Base interactions energy: -489.514 where: short stacking energy: -233.849 Base-Backbone interact. energy: -1.262 local terms energy: -221.088330 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -695.635762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.635762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.635762 (E_RNA) where: Base-Base interactions energy: -487.888 where: short stacking energy: -226.836 Base-Backbone interact. energy: -0.270 local terms energy: -207.477755 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -67.272 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -679.401487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.401487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.401487 (E_RNA) where: Base-Base interactions energy: -464.133 where: short stacking energy: -205.811 Base-Backbone interact. energy: 1.694 local terms energy: -216.963107 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -60.396 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -673.574106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.574106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.574106 (E_RNA) where: Base-Base interactions energy: -464.262 where: short stacking energy: -209.005 Base-Backbone interact. energy: -1.576 local terms energy: -207.735874 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -539.022653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022653 (E_RNA) where: Base-Base interactions energy: -362.670 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.565 local terms energy: -175.787191 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -47.930 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -492.923368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.923368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.923368 (E_RNA) where: Base-Base interactions energy: -314.624 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.570 local terms energy: -177.729597 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -39.125 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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -502.312463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.312463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.312463 (E_RNA) where: Base-Base interactions energy: -335.221 where: short stacking energy: -142.822 Base-Backbone interact. energy: 1.865 local terms energy: -168.956806 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -463.129288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.129288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.129288 (E_RNA) where: Base-Base interactions energy: -316.669 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.245 local terms energy: -146.215066 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -31.319 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -471.007599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.007599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007599 (E_RNA) where: Base-Base interactions energy: -292.453 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.734 local terms energy: -177.820028 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -33.441 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -732.291353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.291353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.291353 (E_RNA) where: Base-Base interactions energy: -497.070 where: short stacking energy: -231.561 Base-Backbone interact. energy: -0.490 local terms energy: -234.731206 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -725.545994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.545994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.545994 (E_RNA) where: Base-Base interactions energy: -494.412 where: short stacking energy: -231.929 Base-Backbone interact. energy: -0.017 local terms energy: -231.117488 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -67.599 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -699.890131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.890131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.890131 (E_RNA) where: Base-Base interactions energy: -477.878 where: short stacking energy: -215.464 Base-Backbone interact. energy: -0.056 local terms energy: -221.955877 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -64.448 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -675.940697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.940697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.940697 (E_RNA) where: Base-Base interactions energy: -463.694 where: short stacking energy: -220.016 Base-Backbone interact. energy: -0.383 local terms energy: -211.864124 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -27.564 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -672.153124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.153124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.153124 (E_RNA) where: Base-Base interactions energy: -456.934 where: short stacking energy: -203.967 Base-Backbone interact. energy: -1.196 local terms energy: -214.022974 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -536.876952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.876952 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.130 local terms energy: -179.150896 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -45.283 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -497.330430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.330430 (E_RNA) where: Base-Base interactions energy: -327.331 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.575 local terms energy: -169.424981 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -26.156 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -492.386210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386210 (E_RNA) where: Base-Base interactions energy: -329.200 where: short stacking energy: -150.771 Base-Backbone interact. energy: -1.155 local terms energy: -162.030364 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.140 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -505.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.755025 (E_RNA) where: Base-Base interactions energy: -333.927 where: short stacking energy: -145.144 Base-Backbone interact. energy: 0.748 local terms energy: -172.575862 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -476.413994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.413994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.413994 (E_RNA) where: Base-Base interactions energy: -314.225 where: short stacking energy: -136.977 Base-Backbone interact. energy: -1.735 local terms energy: -160.453930 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -719.175201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.175201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.175201 (E_RNA) where: Base-Base interactions energy: -485.651 where: short stacking energy: -233.297 Base-Backbone interact. energy: -0.035 local terms energy: -233.489897 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -709.518620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.518620 (E_RNA) where: Base-Base interactions energy: -487.178 where: short stacking energy: -217.412 Base-Backbone interact. energy: 1.704 local terms energy: -224.044248 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -710.987326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.987326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.987326 (E_RNA) where: Base-Base interactions energy: -489.904 where: short stacking energy: -233.076 Base-Backbone interact. energy: -0.085 local terms energy: -220.997820 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -69.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -670.845718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.845718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.845718 (E_RNA) where: Base-Base interactions energy: -453.222 where: short stacking energy: -214.619 Base-Backbone interact. energy: -0.617 local terms energy: -217.006044 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -676.182575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.182575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.182575 (E_RNA) where: Base-Base interactions energy: -459.002 where: short stacking energy: -217.897 Base-Backbone interact. energy: -0.507 local terms energy: -216.674059 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -66.193 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -531.434815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.434815 (E_RNA) where: Base-Base interactions energy: -347.947 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.783 local terms energy: -182.704756 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -25.487 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -521.016245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.016245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016245 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.254 local terms energy: -158.213726 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -44.953 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -524.577416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577416 (E_RNA) where: Base-Base interactions energy: -353.749 where: short stacking energy: -149.515 Base-Backbone interact. energy: -1.631 local terms energy: -169.197273 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -486.422913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.422913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422913 (E_RNA) where: Base-Base interactions energy: -338.030 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.291 local terms energy: -148.101216 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -38.823 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -474.672066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.672066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.672066 (E_RNA) where: Base-Base interactions energy: -316.435 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.448 local terms energy: -157.788314 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -729.658203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.658203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.658203 (E_RNA) where: Base-Base interactions energy: -502.189 where: short stacking energy: -237.414 Base-Backbone interact. energy: -1.376 local terms energy: -226.093032 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -705.640118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.640118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.640118 (E_RNA) where: Base-Base interactions energy: -476.427 where: short stacking energy: -224.203 Base-Backbone interact. energy: -0.310 local terms energy: -228.903025 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -67.552 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -717.023192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.023192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.023192 (E_RNA) where: Base-Base interactions energy: -492.266 where: short stacking energy: -232.925 Base-Backbone interact. energy: -0.654 local terms energy: -224.102693 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -668.524842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.524842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.524842 (E_RNA) where: Base-Base interactions energy: -447.279 where: short stacking energy: -207.614 Base-Backbone interact. energy: -0.526 local terms energy: -220.720142 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -60.557 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -654.690700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.690700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.690700 (E_RNA) where: Base-Base interactions energy: -454.137 where: short stacking energy: -209.949 Base-Backbone interact. energy: 1.753 local terms energy: -202.306387 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -60.049 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -522.412101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.412101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.412101 (E_RNA) where: Base-Base interactions energy: -339.317 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.698 local terms energy: -182.396669 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -528.385029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385029 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.718 local terms energy: -169.998664 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -40.816 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: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -495.371649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.371649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.371649 (E_RNA) where: Base-Base interactions energy: -342.289 where: short stacking energy: -146.409 Base-Backbone interact. energy: 1.286 local terms energy: -154.369160 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -489.495845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.495845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.495845 (E_RNA) where: Base-Base interactions energy: -337.403 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.823 local terms energy: -151.269992 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -34.719 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -473.481527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481527 (E_RNA) where: Base-Base interactions energy: -318.095 where: short stacking energy: -148.751 Base-Backbone interact. energy: -1.077 local terms energy: -154.309343 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -27.578 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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -732.003653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.003653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.003653 (E_RNA) where: Base-Base interactions energy: -510.590 where: short stacking energy: -241.984 Base-Backbone interact. energy: 1.019 local terms energy: -222.433208 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -69.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -708.823511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.823511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.823511 (E_RNA) where: Base-Base interactions energy: -478.490 where: short stacking energy: -221.135 Base-Backbone interact. energy: -0.084 local terms energy: -230.249349 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -64.574 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: 145 Temperature: 1.000000 Total energy: -717.433472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.433472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.433472 (E_RNA) where: Base-Base interactions energy: -489.919 where: short stacking energy: -235.584 Base-Backbone interact. energy: -0.467 local terms energy: -227.046945 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -681.431380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.431380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.431380 (E_RNA) where: Base-Base interactions energy: -470.565 where: short stacking energy: -225.451 Base-Backbone interact. energy: -0.173 local terms energy: -210.693789 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -63.331 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -635.296363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.296363 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -194.585 Base-Backbone interact. energy: 1.379 local terms energy: -188.741312 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -54.247 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -521.530140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.530140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.530140 (E_RNA) where: Base-Base interactions energy: -343.287 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.350 local terms energy: -177.892547 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -32.244 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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -508.656775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.656775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.656775 (E_RNA) where: Base-Base interactions energy: -336.480 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.685 local terms energy: -171.491511 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -42.317 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: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -498.551339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.551339 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -145.045 Base-Backbone interact. energy: -1.173 local terms energy: -169.534896 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -30.912 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -477.347670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.347670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.347670 (E_RNA) where: Base-Base interactions energy: -304.110 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.457 local terms energy: -172.780395 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -478.776781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.776781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.776781 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.469 local terms energy: -166.357479 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -734.766571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.766571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.766571 (E_RNA) where: Base-Base interactions energy: -510.501 where: short stacking energy: -235.653 Base-Backbone interact. energy: -0.115 local terms energy: -224.149810 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -66.651 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -713.157344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.157344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.157344 (E_RNA) where: Base-Base interactions energy: -485.767 where: short stacking energy: -228.375 Base-Backbone interact. energy: -0.458 local terms energy: -226.931888 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -34.042 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: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -700.795149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.795149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.795149 (E_RNA) where: Base-Base interactions energy: -481.114 where: short stacking energy: -223.739 Base-Backbone interact. energy: -0.327 local terms energy: -219.353625 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -670.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.731193 (E_RNA) where: Base-Base interactions energy: -454.658 where: short stacking energy: -209.480 Base-Backbone interact. energy: -0.193 local terms energy: -215.879773 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -60.728 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -661.771263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.771263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.771263 (E_RNA) where: Base-Base interactions energy: -456.451 where: short stacking energy: -208.517 Base-Backbone interact. energy: -0.238 local terms energy: -205.081875 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -58.327 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -545.991379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991379 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.248 local terms energy: -203.060493 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -469.490639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.490639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.490639 (E_RNA) where: Base-Base interactions energy: -303.232 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.144 local terms energy: -166.114585 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -32.467 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: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -481.741109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.741109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.741109 (E_RNA) where: Base-Base interactions energy: -330.756 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.515 local terms energy: -150.470310 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -463.586028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.586028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.586028 (E_RNA) where: Base-Base interactions energy: -304.912 where: short stacking energy: -128.138 Base-Backbone interact. energy: 0.750 local terms energy: -159.424568 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -34.892 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -462.291496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.291496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.291496 (E_RNA) where: Base-Base interactions energy: -313.497 where: short stacking energy: -136.404 Base-Backbone interact. energy: -0.300 local terms energy: -148.494376 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -23.002 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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -724.844145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.844145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.844145 (E_RNA) where: Base-Base interactions energy: -502.358 where: short stacking energy: -237.050 Base-Backbone interact. energy: -0.573 local terms energy: -221.913283 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -63.844 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -729.694843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.694843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.694843 (E_RNA) where: Base-Base interactions energy: -500.454 where: short stacking energy: -236.029 Base-Backbone interact. energy: -0.423 local terms energy: -228.817889 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -686.108555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.108555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108555 (E_RNA) where: Base-Base interactions energy: -469.914 where: short stacking energy: -225.519 Base-Backbone interact. energy: -0.315 local terms energy: -215.879622 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -653.019536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.019536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.019536 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -198.054 Base-Backbone interact. energy: -0.410 local terms energy: -219.432652 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -58.164 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -664.664012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.664012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.664012 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -194.010 Base-Backbone interact. energy: -0.018 local terms energy: -221.415841 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -61.079 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -542.601609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601609 (E_RNA) where: Base-Base interactions energy: -358.229 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.458 local terms energy: -183.913682 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -43.992 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -491.356626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.356626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.356626 (E_RNA) where: Base-Base interactions energy: -302.622 where: short stacking energy: -134.018 Base-Backbone interact. energy: -1.898 local terms energy: -186.836991 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -479.937592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.937592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.937592 (E_RNA) where: Base-Base interactions energy: -325.053 where: short stacking energy: -137.194 Base-Backbone interact. energy: 1.965 local terms energy: -156.849841 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -459.566940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.566940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.566940 (E_RNA) where: Base-Base interactions energy: -307.435 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.493 local terms energy: -151.638886 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -20.771 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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -437.976705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.976705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.976705 (E_RNA) where: Base-Base interactions energy: -283.742 where: short stacking energy: -115.104 Base-Backbone interact. energy: 0.428 local terms energy: -154.663137 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -717.344983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.344983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.344983 (E_RNA) where: Base-Base interactions energy: -491.206 where: short stacking energy: -231.131 Base-Backbone interact. energy: -0.260 local terms energy: -225.879233 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -718.291915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.291915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.291915 (E_RNA) where: Base-Base interactions energy: -494.399 where: short stacking energy: -228.769 Base-Backbone interact. energy: -0.514 local terms energy: -223.378948 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -690.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.102235 (E_RNA) where: Base-Base interactions energy: -472.877 where: short stacking energy: -212.488 Base-Backbone interact. energy: -1.118 local terms energy: -216.107135 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -59.747 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -660.876401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.876401 (E_RNA) where: Base-Base interactions energy: -449.341 where: short stacking energy: -206.892 Base-Backbone interact. energy: 0.655 local terms energy: -212.191203 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -672.725362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.725362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.725362 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -200.994 Base-Backbone interact. energy: -0.824 local terms energy: -218.212000 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -63.498 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -556.528775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528775 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -173.315 Base-Backbone interact. energy: 0.226 local terms energy: -192.090098 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -50.804 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: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -507.391210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391210 (E_RNA) where: Base-Base interactions energy: -332.309 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.390 local terms energy: -174.692298 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -500.248379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.248379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248379 (E_RNA) where: Base-Base interactions energy: -343.809 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.799 local terms energy: -155.639963 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -32.371 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -468.593776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.593776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593776 (E_RNA) where: Base-Base interactions energy: -315.458 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.271 local terms energy: -152.864451 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -28.586 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -439.138060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.138060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.138060 (E_RNA) where: Base-Base interactions energy: -283.056 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.388 local terms energy: -155.693668 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -21.211 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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -730.003233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.003233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.003233 (E_RNA) where: Base-Base interactions energy: -498.710 where: short stacking energy: -229.654 Base-Backbone interact. energy: -1.954 local terms energy: -229.339307 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -63.659 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -703.640196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.640196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.640196 (E_RNA) where: Base-Base interactions energy: -489.853 where: short stacking energy: -224.963 Base-Backbone interact. energy: -0.534 local terms energy: -213.253470 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -697.392409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.392409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.392409 (E_RNA) where: Base-Base interactions energy: -476.180 where: short stacking energy: -224.015 Base-Backbone interact. energy: -0.033 local terms energy: -221.179489 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -690.461298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.461298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.461298 (E_RNA) where: Base-Base interactions energy: -469.247 where: short stacking energy: -211.805 Base-Backbone interact. energy: -0.559 local terms energy: -220.655580 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -666.709660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.709660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.709660 (E_RNA) where: Base-Base interactions energy: -451.423 where: short stacking energy: -199.910 Base-Backbone interact. energy: -1.276 local terms energy: -214.010620 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -57.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -550.431192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431192 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -152.025 Base-Backbone interact. energy: 1.544 local terms energy: -183.596065 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -36.345 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -530.033896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.033896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.033896 (E_RNA) where: Base-Base interactions energy: -344.237 where: short stacking energy: -153.066 Base-Backbone interact. energy: -1.021 local terms energy: -184.775993 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -38.176 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: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -483.245278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.245278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245278 (E_RNA) where: Base-Base interactions energy: -320.507 where: short stacking energy: -142.339 Base-Backbone interact. energy: -0.156 local terms energy: -162.582545 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -480.912192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912192 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -138.466 Base-Backbone interact. energy: 0.074 local terms energy: -168.512418 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -441.365419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.365419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.365419 (E_RNA) where: Base-Base interactions energy: -293.133 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.395 local terms energy: -147.836833 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -23.263 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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -723.619508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.619508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.619508 (E_RNA) where: Base-Base interactions energy: -499.621 where: short stacking energy: -211.140 Base-Backbone interact. energy: -0.174 local terms energy: -223.823608 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -54.097 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -700.629921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.629921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.629921 (E_RNA) where: Base-Base interactions energy: -482.201 where: short stacking energy: -220.361 Base-Backbone interact. energy: -1.459 local terms energy: -216.970315 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -714.394674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.394674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.394674 (E_RNA) where: Base-Base interactions energy: -485.509 where: short stacking energy: -242.762 Base-Backbone interact. energy: -0.032 local terms energy: -228.853579 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -71.770 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -654.325360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.325360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.325360 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -201.992 Base-Backbone interact. energy: -0.356 local terms energy: -203.951007 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -640.103029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.103029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.103029 (E_RNA) where: Base-Base interactions energy: -450.331 where: short stacking energy: -193.472 Base-Backbone interact. energy: -0.049 local terms energy: -189.722693 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.153 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -545.039460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039460 (E_RNA) where: Base-Base interactions energy: -358.855 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.636 local terms energy: -185.548842 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -511.200286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.200286 (E_RNA) where: Base-Base interactions energy: -342.801 where: short stacking energy: -157.983 Base-Backbone interact. energy: 2.121 local terms energy: -170.520482 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -505.420066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.420066 (E_RNA) where: Base-Base interactions energy: -328.607 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.918 local terms energy: -175.894899 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -23.302 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: 150 Temperature: 1.300000 Total energy: -494.786956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786956 (E_RNA) where: Base-Base interactions energy: -344.271 where: short stacking energy: -156.719 Base-Backbone interact. energy: 2.158 local terms energy: -152.674641 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -402.353764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.353764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.353764 (E_RNA) where: Base-Base interactions energy: -251.226 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.283 local terms energy: -150.844411 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -23.197 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -722.426571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.426571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.426571 (E_RNA) where: Base-Base interactions energy: -493.147 where: short stacking energy: -226.224 Base-Backbone interact. energy: -0.058 local terms energy: -229.221354 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -719.197635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.197635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.197635 (E_RNA) where: Base-Base interactions energy: -485.267 where: short stacking energy: -225.491 Base-Backbone interact. energy: -0.518 local terms energy: -233.411983 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -65.328 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -686.702799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.702799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.702799 (E_RNA) where: Base-Base interactions energy: -470.538 where: short stacking energy: -215.886 Base-Backbone interact. energy: -0.792 local terms energy: -215.373082 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -59.379 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -675.188315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.188315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.188315 (E_RNA) where: Base-Base interactions energy: -464.637 where: short stacking energy: -216.136 Base-Backbone interact. energy: -0.497 local terms energy: -210.053923 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -655.960185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.960185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.960185 (E_RNA) where: Base-Base interactions energy: -448.799 where: short stacking energy: -196.600 Base-Backbone interact. energy: 0.336 local terms energy: -207.496728 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -57.126 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: 151 Temperature: 1.150000 Total energy: -538.071853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.071853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071853 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -172.123 Base-Backbone interact. energy: -1.364 local terms energy: -176.642423 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -43.984 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -519.914615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.914615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.914615 (E_RNA) where: Base-Base interactions energy: -340.357 where: short stacking energy: -153.656 Base-Backbone interact. energy: -1.409 local terms energy: -178.148767 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -506.147964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.147964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.147964 (E_RNA) where: Base-Base interactions energy: -330.992 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.661 local terms energy: -174.494850 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -476.730902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.730902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.730902 (E_RNA) where: Base-Base interactions energy: -310.412 where: short stacking energy: -128.137 Base-Backbone interact. energy: 1.372 local terms energy: -167.690993 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -412.524286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.524286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.524286 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -123.044 Base-Backbone interact. energy: 0.621 local terms energy: -136.378996 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -20.020 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -720.701144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.701144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.701144 (E_RNA) where: Base-Base interactions energy: -497.136 where: short stacking energy: -227.714 Base-Backbone interact. energy: -0.041 local terms energy: -223.524507 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -63.470 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -715.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.150327 (E_RNA) where: Base-Base interactions energy: -486.205 where: short stacking energy: -235.673 Base-Backbone interact. energy: -0.297 local terms energy: -228.648541 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -698.142062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.142062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.142062 (E_RNA) where: Base-Base interactions energy: -477.498 where: short stacking energy: -227.339 Base-Backbone interact. energy: -0.736 local terms energy: -219.908182 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -34.161 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -664.355199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.355199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.355199 (E_RNA) where: Base-Base interactions energy: -453.364 where: short stacking energy: -200.915 Base-Backbone interact. energy: -0.176 local terms energy: -210.814534 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -658.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.604750 (E_RNA) where: Base-Base interactions energy: -454.070 where: short stacking energy: -206.793 Base-Backbone interact. energy: -1.352 local terms energy: -203.182495 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -543.391330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.391330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391330 (E_RNA) where: Base-Base interactions energy: -366.504 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.647 local terms energy: -176.240597 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -527.282440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.282440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282440 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.014 local terms energy: -163.346866 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -491.741141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.741141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.741141 (E_RNA) where: Base-Base interactions energy: -326.898 where: short stacking energy: -140.963 Base-Backbone interact. energy: -1.005 local terms energy: -163.838342 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -487.215691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.215691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.215691 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -147.689 Base-Backbone interact. energy: -2.293 local terms energy: -151.009676 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -411.465382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.465382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.465382 (E_RNA) where: Base-Base interactions energy: -277.311 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.235 local terms energy: -133.919310 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -728.365393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.365393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.365393 (E_RNA) where: Base-Base interactions energy: -498.863 where: short stacking energy: -222.544 Base-Backbone interact. energy: -0.843 local terms energy: -228.659916 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -722.331751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.331751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.331751 (E_RNA) where: Base-Base interactions energy: -489.403 where: short stacking energy: -229.894 Base-Backbone interact. energy: -0.286 local terms energy: -232.642609 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -68.662 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -727.500747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.500747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.500747 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -228.500 Base-Backbone interact. energy: -0.912 local terms energy: -219.001151 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -29.532 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -671.454021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.454021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.454021 (E_RNA) where: Base-Base interactions energy: -450.725 where: short stacking energy: -212.773 Base-Backbone interact. energy: 1.253 local terms energy: -221.982638 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -651.547522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.547522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.547522 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -195.874 Base-Backbone interact. energy: -0.972 local terms energy: -211.293782 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -27.469 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -538.058035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.058035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.058035 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.503 local terms energy: -164.562074 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -40.586 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -505.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.417481 (E_RNA) where: Base-Base interactions energy: -338.033 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.359 local terms energy: -167.024615 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -43.364 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -497.452590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.452590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452590 (E_RNA) where: Base-Base interactions energy: -329.791 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.264 local terms energy: -167.397654 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -490.117494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.117494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.117494 (E_RNA) where: Base-Base interactions energy: -323.997 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.697 local terms energy: -165.423448 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -423.968890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.968890 (E_RNA) where: Base-Base interactions energy: -292.938 where: short stacking energy: -119.652 Base-Backbone interact. energy: 0.937 local terms energy: -131.967349 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -25.013 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -724.921229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.921229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.921229 (E_RNA) where: Base-Base interactions energy: -500.746 where: short stacking energy: -239.025 Base-Backbone interact. energy: 0.102 local terms energy: -224.277366 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -69.176 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -692.395464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.395464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.395464 (E_RNA) where: Base-Base interactions energy: -463.303 where: short stacking energy: -215.480 Base-Backbone interact. energy: -0.221 local terms energy: -228.871768 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -694.582065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.582065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.582065 (E_RNA) where: Base-Base interactions energy: -475.040 where: short stacking energy: -221.738 Base-Backbone interact. energy: -0.490 local terms energy: -219.052144 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -63.220 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -691.639247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.639247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.639247 (E_RNA) where: Base-Base interactions energy: -470.558 where: short stacking energy: -218.721 Base-Backbone interact. energy: -0.081 local terms energy: -220.999777 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -67.066 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -625.870308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.870308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.870308 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -193.631 Base-Backbone interact. energy: -0.479 local terms energy: -189.135730 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.854541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.854541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.854541 (E_RNA) where: Base-Base interactions energy: -351.943 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.114 local terms energy: -177.797820 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -508.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.743720 (E_RNA) where: Base-Base interactions energy: -326.363 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.357 local terms energy: -182.023491 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -500.482761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482761 (E_RNA) where: Base-Base interactions energy: -337.356 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.661 local terms energy: -162.466218 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -464.737842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.737842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737842 (E_RNA) where: Base-Base interactions energy: -303.285 where: short stacking energy: -130.935 Base-Backbone interact. energy: 0.570 local terms energy: -162.022513 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -402.597505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.597505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.597505 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.907 local terms energy: -151.271742 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -20.458 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -727.446127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.446127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.446127 (E_RNA) where: Base-Base interactions energy: -489.483 where: short stacking energy: -230.555 Base-Backbone interact. energy: -0.578 local terms energy: -237.385257 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -64.806 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -714.736132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.736132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.736132 (E_RNA) where: Base-Base interactions energy: -491.248 where: short stacking energy: -231.183 Base-Backbone interact. energy: -0.377 local terms energy: -223.111279 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -684.683913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.683913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.683913 (E_RNA) where: Base-Base interactions energy: -463.770 where: short stacking energy: -214.994 Base-Backbone interact. energy: -0.994 local terms energy: -219.919190 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -681.206751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.206751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.206751 (E_RNA) where: Base-Base interactions energy: -464.721 where: short stacking energy: -208.157 Base-Backbone interact. energy: -0.228 local terms energy: -216.257578 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -61.327 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -654.236474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.236474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.236474 (E_RNA) where: Base-Base interactions energy: -466.536 where: short stacking energy: -200.658 Base-Backbone interact. energy: -1.630 local terms energy: -186.070169 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -529.679303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679303 (E_RNA) where: Base-Base interactions energy: -362.917 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.523 local terms energy: -166.238652 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -531.580533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.580533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.580533 (E_RNA) where: Base-Base interactions energy: -350.049 where: short stacking energy: -164.141 Base-Backbone interact. energy: 2.497 local terms energy: -184.028889 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -49.094 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -473.712674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.712674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.712674 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -137.670 Base-Backbone interact. energy: 2.185 local terms energy: -161.813304 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -482.094547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094547 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -144.081 Base-Backbone interact. energy: 0.424 local terms energy: -158.509373 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -32.542 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -455.585617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.585617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.585617 (E_RNA) where: Base-Base interactions energy: -306.654 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.255 local terms energy: -148.676403 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -28.846 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -738.662817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.662817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.662817 (E_RNA) where: Base-Base interactions energy: -501.764 where: short stacking energy: -233.937 Base-Backbone interact. energy: -0.330 local terms energy: -236.569372 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -65.463 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -706.138670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.138670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.138670 (E_RNA) where: Base-Base interactions energy: -481.211 where: short stacking energy: -226.804 Base-Backbone interact. energy: -0.188 local terms energy: -224.739468 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -697.393067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.393067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.393067 (E_RNA) where: Base-Base interactions energy: -475.938 where: short stacking energy: -212.568 Base-Backbone interact. energy: -0.131 local terms energy: -221.323215 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -63.438 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -657.040890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.040890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.040890 (E_RNA) where: Base-Base interactions energy: -455.369 where: short stacking energy: -213.299 Base-Backbone interact. energy: -0.340 local terms energy: -201.332420 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -25.201 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -671.679083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.679083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.679083 (E_RNA) where: Base-Base interactions energy: -472.496 where: short stacking energy: -216.397 Base-Backbone interact. energy: -0.321 local terms energy: -198.862128 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -58.806 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -550.457496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.457496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457496 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -155.401 Base-Backbone interact. energy: 0.382 local terms energy: -183.075333 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -514.717919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.717919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717919 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.392 local terms energy: -167.426877 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -492.324824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.324824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.324824 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.322 local terms energy: -162.524369 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -24.124 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: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -497.000458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.000458 (E_RNA) where: Base-Base interactions energy: -343.810 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.094 local terms energy: -153.096615 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -450.317829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.317829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.317829 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.066 local terms energy: -149.482787 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -726.336884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.336884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.336884 (E_RNA) where: Base-Base interactions energy: -496.760 where: short stacking energy: -228.424 Base-Backbone interact. energy: -0.009 local terms energy: -229.567506 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -734.351360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.351360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.351360 (E_RNA) where: Base-Base interactions energy: -499.266 where: short stacking energy: -240.800 Base-Backbone interact. energy: -1.850 local terms energy: -233.235158 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -700.031391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.031391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.031391 (E_RNA) where: Base-Base interactions energy: -483.715 where: short stacking energy: -232.525 Base-Backbone interact. energy: -1.346 local terms energy: -214.970629 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -28.036 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -652.445814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.445814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.445814 (E_RNA) where: Base-Base interactions energy: -459.253 where: short stacking energy: -212.443 Base-Backbone interact. energy: 3.121 local terms energy: -196.313669 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -637.489597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.489597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.489597 (E_RNA) where: Base-Base interactions energy: -435.058 where: short stacking energy: -183.592 Base-Backbone interact. energy: -0.333 local terms energy: -202.098419 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -537.345124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.345124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.345124 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -161.579 Base-Backbone interact. energy: 0.865 local terms energy: -173.990978 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -42.255 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -519.113457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.113457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.113457 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.859 local terms energy: -188.275196 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -41.555 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -497.982257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.982257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982257 (E_RNA) where: Base-Base interactions energy: -328.266 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.272 local terms energy: -169.444068 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -36.031 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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -463.508418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.508418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.508418 (E_RNA) where: Base-Base interactions energy: -297.562 where: short stacking energy: -133.725 Base-Backbone interact. energy: -1.201 local terms energy: -164.745509 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -21.311 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -454.040537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.040537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.040537 (E_RNA) where: Base-Base interactions energy: -284.327 where: short stacking energy: -121.146 Base-Backbone interact. energy: 0.400 local terms energy: -170.113318 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -28.267 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -725.899495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.899495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.899495 (E_RNA) where: Base-Base interactions energy: -492.116 where: short stacking energy: -231.147 Base-Backbone interact. energy: -0.233 local terms energy: -233.550162 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -64.996 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -728.054154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.054154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.054154 (E_RNA) where: Base-Base interactions energy: -500.608 where: short stacking energy: -234.940 Base-Backbone interact. energy: -0.603 local terms energy: -226.842779 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -669.634014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.634014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.634014 (E_RNA) where: Base-Base interactions energy: -451.649 where: short stacking energy: -202.822 Base-Backbone interact. energy: -0.033 local terms energy: -217.951853 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -54.163 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -673.159966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.159966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.159966 (E_RNA) where: Base-Base interactions energy: -461.545 where: short stacking energy: -212.970 Base-Backbone interact. energy: 0.210 local terms energy: -211.824774 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -62.363 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -644.172968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.172968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.172968 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -198.052 Base-Backbone interact. energy: -0.628 local terms energy: -197.507042 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -539.979427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979427 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -169.063 Base-Backbone interact. energy: 0.922 local terms energy: -174.830260 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -46.440 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -496.118771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.118771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.118771 (E_RNA) where: Base-Base interactions energy: -331.887 where: short stacking energy: -139.714 Base-Backbone interact. energy: 0.968 local terms energy: -165.200230 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -36.067 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -503.338649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.338649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.338649 (E_RNA) where: Base-Base interactions energy: -341.354 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.356 local terms energy: -161.628609 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -491.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856454 (E_RNA) where: Base-Base interactions energy: -328.161 where: short stacking energy: -133.404 Base-Backbone interact. energy: -1.186 local terms energy: -162.509523 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -484.951942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.951942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.951942 (E_RNA) where: Base-Base interactions energy: -313.769 where: short stacking energy: -137.125 Base-Backbone interact. energy: -1.402 local terms energy: -169.781441 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -32.308 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -731.244293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.244293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.244293 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -232.265 Base-Backbone interact. energy: -1.525 local terms energy: -233.111303 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -72.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -695.895074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.895074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.895074 (E_RNA) where: Base-Base interactions energy: -472.453 where: short stacking energy: -217.693 Base-Backbone interact. energy: -1.104 local terms energy: -222.338146 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -734.365357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.365357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.365357 (E_RNA) where: Base-Base interactions energy: -500.124 where: short stacking energy: -231.337 Base-Backbone interact. energy: -0.718 local terms energy: -233.523386 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -72.385 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -663.049471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.049471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.049471 (E_RNA) where: Base-Base interactions energy: -466.006 where: short stacking energy: -224.593 Base-Backbone interact. energy: -0.084 local terms energy: -196.960198 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -63.517 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -636.532459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.532459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.532459 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -192.565 Base-Backbone interact. energy: -0.283 local terms energy: -204.015868 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -56.578 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -561.705645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.705645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.705645 (E_RNA) where: Base-Base interactions energy: -371.809 where: short stacking energy: -155.556 Base-Backbone interact. energy: -1.695 local terms energy: -188.202128 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -526.845775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.845775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.845775 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -149.755 Base-Backbone interact. energy: -1.664 local terms energy: -167.911608 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -491.100740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.100740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.100740 (E_RNA) where: Base-Base interactions energy: -334.819 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.339 local terms energy: -155.942223 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -461.088017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.088017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.088017 (E_RNA) where: Base-Base interactions energy: -315.632 where: short stacking energy: -135.795 Base-Backbone interact. energy: 0.649 local terms energy: -146.105362 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -24.793 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -466.251297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.251297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.251297 (E_RNA) where: Base-Base interactions energy: -322.306 where: short stacking energy: -141.193 Base-Backbone interact. energy: 1.037 local terms energy: -144.982678 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -722.517383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.517383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.517383 (E_RNA) where: Base-Base interactions energy: -489.789 where: short stacking energy: -217.809 Base-Backbone interact. energy: -0.925 local terms energy: -231.803497 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -726.429456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.429456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.429456 (E_RNA) where: Base-Base interactions energy: -490.623 where: short stacking energy: -239.547 Base-Backbone interact. energy: -0.482 local terms energy: -235.324630 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -28.613 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -700.999891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.999891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.999891 (E_RNA) where: Base-Base interactions energy: -477.116 where: short stacking energy: -216.211 Base-Backbone interact. energy: 1.101 local terms energy: -224.983984 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -697.726113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.726113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.726113 (E_RNA) where: Base-Base interactions energy: -482.520 where: short stacking energy: -230.378 Base-Backbone interact. energy: -0.101 local terms energy: -215.105590 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -66.016 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -633.535296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.535296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.535296 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -193.315 Base-Backbone interact. energy: -0.268 local terms energy: -206.276784 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -50.677 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -543.329091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329091 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.191 local terms energy: -182.021245 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -536.728533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.728533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.728533 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -146.081 Base-Backbone interact. energy: -1.151 local terms energy: -188.772519 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -489.239032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.239032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.239032 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.326 local terms energy: -165.998745 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -478.298688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.298688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.298688 (E_RNA) where: Base-Base interactions energy: -311.716 where: short stacking energy: -133.800 Base-Backbone interact. energy: -1.364 local terms energy: -165.219215 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -459.514510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.514510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.514510 (E_RNA) where: Base-Base interactions energy: -306.118 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.324 local terms energy: -153.071920 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -34.718 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -717.143497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.143497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.143497 (E_RNA) where: Base-Base interactions energy: -487.284 where: short stacking energy: -233.705 Base-Backbone interact. energy: 1.103 local terms energy: -230.962785 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -63.223 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -724.447540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.447540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.447540 (E_RNA) where: Base-Base interactions energy: -491.414 where: short stacking energy: -235.207 Base-Backbone interact. energy: -0.254 local terms energy: -232.778743 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -700.901821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.901821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.901821 (E_RNA) where: Base-Base interactions energy: -489.407 where: short stacking energy: -228.142 Base-Backbone interact. energy: -0.218 local terms energy: -211.276700 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -67.619 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -685.248995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.248995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.248995 (E_RNA) where: Base-Base interactions energy: -468.530 where: short stacking energy: -221.224 Base-Backbone interact. energy: -1.329 local terms energy: -215.390173 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -617.944731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.944731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.944731 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -189.517 Base-Backbone interact. energy: -0.814 local terms energy: -189.881676 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -56.740 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -540.290387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.290387 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.269 local terms energy: -182.250305 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -42.295 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -531.568771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568771 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.180 local terms energy: -191.095432 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -499.968545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.968545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968545 (E_RNA) where: Base-Base interactions energy: -339.358 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.185 local terms energy: -160.425581 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -36.786 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -495.633365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.633365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.633365 (E_RNA) where: Base-Base interactions energy: -339.139 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.330 local terms energy: -156.164074 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -443.905574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.905574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.905574 (E_RNA) where: Base-Base interactions energy: -295.481 where: short stacking energy: -124.884 Base-Backbone interact. energy: 0.731 local terms energy: -149.155161 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -28.693 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: 162 Temperature: 0.900000 Total energy: -730.015364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.015364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.015364 (E_RNA) where: Base-Base interactions energy: -504.580 where: short stacking energy: -233.760 Base-Backbone interact. energy: -0.034 local terms energy: -225.401329 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -66.786 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: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -683.875711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.875711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.875711 (E_RNA) where: Base-Base interactions energy: -459.978 where: short stacking energy: -204.061 Base-Backbone interact. energy: 0.639 local terms energy: -224.536327 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -55.352 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -724.955214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.955214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.955214 (E_RNA) where: Base-Base interactions energy: -493.836 where: short stacking energy: -238.569 Base-Backbone interact. energy: -0.029 local terms energy: -231.090302 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -67.503 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -688.776453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.776453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.776453 (E_RNA) where: Base-Base interactions energy: -462.740 where: short stacking energy: -213.559 Base-Backbone interact. energy: -0.415 local terms energy: -225.621724 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -62.815 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -638.932334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.932334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.932334 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -180.526 Base-Backbone interact. energy: -0.175 local terms energy: -212.341988 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -51.242 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -526.531231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.531231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531231 (E_RNA) where: Base-Base interactions energy: -355.882 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.744 local terms energy: -169.905429 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -512.523278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523278 (E_RNA) where: Base-Base interactions energy: -348.370 where: short stacking energy: -155.381 Base-Backbone interact. energy: 0.199 local terms energy: -164.352711 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -524.901581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901581 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -151.393 Base-Backbone interact. energy: -1.036 local terms energy: -166.802299 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -499.472294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472294 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.630 local terms energy: -170.930999 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -426.374531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.374531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.374531 (E_RNA) where: Base-Base interactions energy: -291.433 where: short stacking energy: -125.153 Base-Backbone interact. energy: -1.010 local terms energy: -133.931569 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -23.784 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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -743.518031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.518031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.518031 (E_RNA) where: Base-Base interactions energy: -513.928 where: short stacking energy: -239.700 Base-Backbone interact. energy: -0.303 local terms energy: -229.286647 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -32.516 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -714.119051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.119051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.119051 (E_RNA) where: Base-Base interactions energy: -487.039 where: short stacking energy: -239.758 Base-Backbone interact. energy: -0.153 local terms energy: -226.927512 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -75.469 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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -699.097129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.097129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.097129 (E_RNA) where: Base-Base interactions energy: -478.867 where: short stacking energy: -220.520 Base-Backbone interact. energy: 0.170 local terms energy: -220.400329 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -63.151 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -699.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.167180 (E_RNA) where: Base-Base interactions energy: -484.604 where: short stacking energy: -227.409 Base-Backbone interact. energy: -0.903 local terms energy: -213.660305 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -26.618 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -655.894272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.894272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.894272 (E_RNA) where: Base-Base interactions energy: -453.018 where: short stacking energy: -214.198 Base-Backbone interact. energy: -0.077 local terms energy: -202.798794 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -539.949335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.949335 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.639 local terms energy: -175.282754 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -515.720060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720060 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.600 local terms energy: -184.503395 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -39.530 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: 163 Temperature: 1.250000 Total energy: -509.722003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.722003 (E_RNA) where: Base-Base interactions energy: -334.517 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.270 local terms energy: -174.934961 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -485.484604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.484604 (E_RNA) where: Base-Base interactions energy: -314.913 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.504 local terms energy: -170.066816 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -25.748 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -405.696742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.696742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.696742 (E_RNA) where: Base-Base interactions energy: -255.667 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.451 local terms energy: -149.579029 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -21.122 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -730.800778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.800778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.800778 (E_RNA) where: Base-Base interactions energy: -494.446 where: short stacking energy: -242.632 Base-Backbone interact. energy: -1.109 local terms energy: -235.246491 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -39.675 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -724.327935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.327935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.327935 (E_RNA) where: Base-Base interactions energy: -500.622 where: short stacking energy: -227.631 Base-Backbone interact. energy: 3.017 local terms energy: -226.723498 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -68.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -700.651801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.651801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.651801 (E_RNA) where: Base-Base interactions energy: -477.637 where: short stacking energy: -226.079 Base-Backbone interact. energy: -0.049 local terms energy: -222.965937 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.081 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -683.515948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.515948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.515948 (E_RNA) where: Base-Base interactions energy: -469.941 where: short stacking energy: -212.255 Base-Backbone interact. energy: 0.545 local terms energy: -214.120222 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -661.393485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.393485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.393485 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -200.779 Base-Backbone interact. energy: 1.206 local terms energy: -222.319839 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -63.077 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -526.230217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.230217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.230217 (E_RNA) where: Base-Base interactions energy: -339.804 where: short stacking energy: -149.028 Base-Backbone interact. energy: -1.616 local terms energy: -184.810337 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -38.330 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: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -512.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.552686 (E_RNA) where: Base-Base interactions energy: -341.900 where: short stacking energy: -156.800 Base-Backbone interact. energy: 0.463 local terms energy: -171.115889 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -494.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944908 (E_RNA) where: Base-Base interactions energy: -320.017 where: short stacking energy: -146.263 Base-Backbone interact. energy: -2.639 local terms energy: -172.289145 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -493.529732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.529732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.529732 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.139 local terms energy: -151.155439 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -431.155715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.155715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.155715 (E_RNA) where: Base-Base interactions energy: -296.524 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.754 local terms energy: -133.877975 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -27.954 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -735.453765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.453765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.453765 (E_RNA) where: Base-Base interactions energy: -493.579 where: short stacking energy: -237.679 Base-Backbone interact. energy: -0.366 local terms energy: -241.509409 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -717.428857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.428857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.428857 (E_RNA) where: Base-Base interactions energy: -502.782 where: short stacking energy: -226.692 Base-Backbone interact. energy: -0.738 local terms energy: -213.908662 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -684.057070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.057070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.057070 (E_RNA) where: Base-Base interactions energy: -475.649 where: short stacking energy: -218.011 Base-Backbone interact. energy: 0.817 local terms energy: -209.224490 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -62.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -680.801800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.801800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.801800 (E_RNA) where: Base-Base interactions energy: -468.367 where: short stacking energy: -215.611 Base-Backbone interact. energy: -0.280 local terms energy: -212.154032 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -663.588682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.588682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.588682 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -200.957 Base-Backbone interact. energy: -0.253 local terms energy: -221.636932 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -61.430 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -531.207823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.207823 (E_RNA) where: Base-Base interactions energy: -359.247 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.213 local terms energy: -171.748142 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -525.970591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.970591 (E_RNA) where: Base-Base interactions energy: -347.636 where: short stacking energy: -148.649 Base-Backbone interact. energy: 0.124 local terms energy: -178.458273 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -502.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.124908 (E_RNA) where: Base-Base interactions energy: -326.968 where: short stacking energy: -132.664 Base-Backbone interact. energy: 2.203 local terms energy: -177.359929 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -32.729 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: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -522.559892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.559892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.559892 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -158.891 Base-Backbone interact. energy: 2.965 local terms energy: -163.669368 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -42.643 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -410.839427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.839427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.839427 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.526 local terms energy: -151.638247 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -27.537 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: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -725.450798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.450798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.450798 (E_RNA) where: Base-Base interactions energy: -512.181 where: short stacking energy: -226.527 Base-Backbone interact. energy: -0.223 local terms energy: -213.047011 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -59.562 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -715.158717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.158717 (E_RNA) where: Base-Base interactions energy: -485.267 where: short stacking energy: -236.855 Base-Backbone interact. energy: -0.152 local terms energy: -229.740032 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -687.565341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.565341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.565341 (E_RNA) where: Base-Base interactions energy: -480.722 where: short stacking energy: -214.632 Base-Backbone interact. energy: -0.703 local terms energy: -206.140112 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -58.916 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -680.449443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.449443 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -210.306 Base-Backbone interact. energy: -0.016 local terms energy: -214.051692 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -663.634313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.634313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.634313 (E_RNA) where: Base-Base interactions energy: -452.250 where: short stacking energy: -204.767 Base-Backbone interact. energy: 0.101 local terms energy: -211.485095 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -59.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -538.904586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.904586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.904586 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -160.621 Base-Backbone interact. energy: 0.098 local terms energy: -177.444468 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -42.262 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -495.925237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.925237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.925237 (E_RNA) where: Base-Base interactions energy: -339.495 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.764 local terms energy: -155.666005 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -501.390920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.390920 (E_RNA) where: Base-Base interactions energy: -339.099 where: short stacking energy: -156.055 Base-Backbone interact. energy: 0.570 local terms energy: -162.862592 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -39.409 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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -488.173165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.173165 (E_RNA) where: Base-Base interactions energy: -337.730 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.388 local terms energy: -150.055531 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -373.297485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.297485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.297485 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -95.064 Base-Backbone interact. energy: -1.414 local terms energy: -148.660395 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -20.527 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -728.318063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.318063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.318063 (E_RNA) where: Base-Base interactions energy: -494.922 where: short stacking energy: -236.287 Base-Backbone interact. energy: -0.298 local terms energy: -233.097227 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -724.379587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.379587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.379587 (E_RNA) where: Base-Base interactions energy: -485.699 where: short stacking energy: -223.179 Base-Backbone interact. energy: -1.082 local terms energy: -237.598980 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -715.912320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.912320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.912320 (E_RNA) where: Base-Base interactions energy: -487.041 where: short stacking energy: -235.815 Base-Backbone interact. energy: -0.005 local terms energy: -228.866174 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -685.294359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.294359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.294359 (E_RNA) where: Base-Base interactions energy: -465.310 where: short stacking energy: -208.831 Base-Backbone interact. energy: -0.394 local terms energy: -219.590402 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -646.781936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.781936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.781936 (E_RNA) where: Base-Base interactions energy: -446.559 where: short stacking energy: -203.174 Base-Backbone interact. energy: -0.331 local terms energy: -199.891904 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -522.580855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580855 (E_RNA) where: Base-Base interactions energy: -347.261 where: short stacking energy: -154.296 Base-Backbone interact. energy: -1.652 local terms energy: -173.667148 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -511.919521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.919521 (E_RNA) where: Base-Base interactions energy: -338.973 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.671 local terms energy: -172.276264 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -504.291870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.291870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.291870 (E_RNA) where: Base-Base interactions energy: -345.494 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.077 local terms energy: -158.721139 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -28.976 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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -454.059195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059195 (E_RNA) where: Base-Base interactions energy: -291.578 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.637 local terms energy: -161.844501 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -422.751612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.751612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.751612 (E_RNA) where: Base-Base interactions energy: -272.902 where: short stacking energy: -115.216 Base-Backbone interact. energy: 0.009 local terms energy: -149.858710 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -727.172949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.172949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.172949 (E_RNA) where: Base-Base interactions energy: -492.785 where: short stacking energy: -233.975 Base-Backbone interact. energy: -0.050 local terms energy: -234.338199 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -721.104972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.104972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.104972 (E_RNA) where: Base-Base interactions energy: -494.998 where: short stacking energy: -226.617 Base-Backbone interact. energy: -0.921 local terms energy: -225.185972 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -62.619 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: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -699.430100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.430100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.430100 (E_RNA) where: Base-Base interactions energy: -476.470 where: short stacking energy: -229.260 Base-Backbone interact. energy: -0.332 local terms energy: -222.627699 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -70.790 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -676.283319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.283319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.283319 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -201.087 Base-Backbone interact. energy: -0.165 local terms energy: -226.961656 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -650.131887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.131887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.131887 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -200.452 Base-Backbone interact. energy: -0.073 local terms energy: -206.352043 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -521.147843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147843 (E_RNA) where: Base-Base interactions energy: -343.700 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.637 local terms energy: -176.811253 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -38.523 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -515.993841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.993841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.993841 (E_RNA) where: Base-Base interactions energy: -334.019 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.076 local terms energy: -181.898698 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -496.110612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.110612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.110612 (E_RNA) where: Base-Base interactions energy: -333.568 where: short stacking energy: -140.821 Base-Backbone interact. energy: 0.006 local terms energy: -162.549232 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -418.525883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.525883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.525883 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.089 local terms energy: -159.806285 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -22.903 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -476.161962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.161962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.161962 (E_RNA) where: Base-Base interactions energy: -305.250 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.438 local terms energy: -170.473599 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -722.170379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.170379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.170379 (E_RNA) where: Base-Base interactions energy: -500.878 where: short stacking energy: -241.803 Base-Backbone interact. energy: -0.627 local terms energy: -220.665556 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -714.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.629525 (E_RNA) where: Base-Base interactions energy: -500.238 where: short stacking energy: -233.876 Base-Backbone interact. energy: -0.437 local terms energy: -213.955179 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -700.747317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.747317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.747317 (E_RNA) where: Base-Base interactions energy: -479.916 where: short stacking energy: -224.334 Base-Backbone interact. energy: -0.551 local terms energy: -220.280974 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -680.651696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.651696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.651696 (E_RNA) where: Base-Base interactions energy: -458.187 where: short stacking energy: -222.625 Base-Backbone interact. energy: -0.742 local terms energy: -221.722310 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -672.990211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.990211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.990211 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -210.232 Base-Backbone interact. energy: -0.718 local terms energy: -212.410048 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -62.066 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -535.550803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.550803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550803 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -158.126 Base-Backbone interact. energy: 0.940 local terms energy: -184.811743 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -38.200 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -517.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.956736 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.147 local terms energy: -174.030844 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -444.340021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.340021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.340021 (E_RNA) where: Base-Base interactions energy: -286.395 where: short stacking energy: -138.818 Base-Backbone interact. energy: -1.181 local terms energy: -156.763942 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -479.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.829728 (E_RNA) where: Base-Base interactions energy: -313.511 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.644 local terms energy: -165.674762 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -461.646584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646584 (E_RNA) where: Base-Base interactions energy: -305.108 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.332 local terms energy: -156.206066 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -721.195013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.195013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.195013 (E_RNA) where: Base-Base interactions energy: -484.045 where: short stacking energy: -235.153 Base-Backbone interact. energy: -0.370 local terms energy: -236.780314 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -71.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -720.201954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.201954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.201954 (E_RNA) where: Base-Base interactions energy: -494.204 where: short stacking energy: -212.957 Base-Backbone interact. energy: -0.515 local terms energy: -225.483819 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -65.767 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -697.169627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.169627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.169627 (E_RNA) where: Base-Base interactions energy: -469.621 where: short stacking energy: -210.532 Base-Backbone interact. energy: -0.594 local terms energy: -226.955173 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -61.933 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -687.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.733870 (E_RNA) where: Base-Base interactions energy: -469.009 where: short stacking energy: -208.532 Base-Backbone interact. energy: -0.479 local terms energy: -218.245528 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -650.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.838631 (E_RNA) where: Base-Base interactions energy: -458.062 where: short stacking energy: -206.581 Base-Backbone interact. energy: 0.072 local terms energy: -192.848935 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -517.607407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607407 (E_RNA) where: Base-Base interactions energy: -336.429 where: short stacking energy: -154.717 Base-Backbone interact. energy: -1.118 local terms energy: -180.060384 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -39.867 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -512.988159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988159 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.088 local terms energy: -180.091967 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -446.651014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.651014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.651014 (E_RNA) where: Base-Base interactions energy: -296.877 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.291 local terms energy: -149.482552 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -479.519176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519176 (E_RNA) where: Base-Base interactions energy: -325.278 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.753 local terms energy: -153.488068 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -471.557472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.557472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.557472 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.320 local terms energy: -148.177459 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -722.777269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.777269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.777269 (E_RNA) where: Base-Base interactions energy: -502.785 where: short stacking energy: -235.021 Base-Backbone interact. energy: -1.734 local terms energy: -218.258432 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -715.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.330562 (E_RNA) where: Base-Base interactions energy: -484.061 where: short stacking energy: -229.653 Base-Backbone interact. energy: -0.126 local terms energy: -231.143123 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -68.266 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -708.087862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.087862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.087862 (E_RNA) where: Base-Base interactions energy: -500.097 where: short stacking energy: -232.450 Base-Backbone interact. energy: -0.163 local terms energy: -207.828284 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -681.057030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.057030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.057030 (E_RNA) where: Base-Base interactions energy: -474.448 where: short stacking energy: -214.105 Base-Backbone interact. energy: -0.081 local terms energy: -206.528440 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -671.382869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.382869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.382869 (E_RNA) where: Base-Base interactions energy: -464.805 where: short stacking energy: -229.140 Base-Backbone interact. energy: 0.322 local terms energy: -206.899321 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -553.569498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569498 (E_RNA) where: Base-Base interactions energy: -361.884 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.311 local terms energy: -191.374266 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -527.555593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.555593 (E_RNA) where: Base-Base interactions energy: -364.673 where: short stacking energy: -140.536 Base-Backbone interact. energy: -2.408 local terms energy: -160.474769 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -480.122441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.122441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.122441 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.960 local terms energy: -153.407202 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -415.082827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.082827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.082827 (E_RNA) where: Base-Base interactions energy: -268.813 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.926 local terms energy: -145.343837 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -21.405 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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -453.994378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.994378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.994378 (E_RNA) where: Base-Base interactions energy: -288.680 where: short stacking energy: -128.738 Base-Backbone interact. energy: -0.921 local terms energy: -164.393670 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -24.191 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: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -741.033738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.033738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.033738 (E_RNA) where: Base-Base interactions energy: -499.630 where: short stacking energy: -233.331 Base-Backbone interact. energy: -0.961 local terms energy: -240.443437 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -69.123 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -717.129910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.129910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.129910 (E_RNA) where: Base-Base interactions energy: -487.660 where: short stacking energy: -229.827 Base-Backbone interact. energy: -0.526 local terms energy: -228.943749 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -70.942 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: 172 Temperature: 1.000000 Total energy: -691.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.166685 (E_RNA) where: Base-Base interactions energy: -469.871 where: short stacking energy: -222.812 Base-Backbone interact. energy: -0.140 local terms energy: -221.155481 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -63.394 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -673.222253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.222253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.222253 (E_RNA) where: Base-Base interactions energy: -455.489 where: short stacking energy: -213.301 Base-Backbone interact. energy: -0.756 local terms energy: -216.977078 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -64.779 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -660.035192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.035192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.035192 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -208.110 Base-Backbone interact. energy: -0.700 local terms energy: -211.718437 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -60.399 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: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -520.813077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.813077 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.262 local terms energy: -170.653214 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -522.204573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.204573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204573 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.203 local terms energy: -166.320604 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -35.040 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -515.339064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.339064 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -147.910 Base-Backbone interact. energy: -1.438 local terms energy: -154.704773 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -32.894 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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -477.516476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.516476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.516476 (E_RNA) where: Base-Base interactions energy: -308.090 where: short stacking energy: -129.778 Base-Backbone interact. energy: -1.013 local terms energy: -168.413845 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -435.314485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.314485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.314485 (E_RNA) where: Base-Base interactions energy: -270.329 where: short stacking energy: -120.896 Base-Backbone interact. energy: -0.562 local terms energy: -164.423028 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -28.334 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: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -735.581077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.581077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.581077 (E_RNA) where: Base-Base interactions energy: -497.738 where: short stacking energy: -235.171 Base-Backbone interact. energy: -0.086 local terms energy: -237.756438 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -68.344 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -710.499953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.499953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.499953 (E_RNA) where: Base-Base interactions energy: -490.577 where: short stacking energy: -232.430 Base-Backbone interact. energy: -0.235 local terms energy: -219.687764 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -65.017 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: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -722.772754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.772754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.772754 (E_RNA) where: Base-Base interactions energy: -489.717 where: short stacking energy: -232.220 Base-Backbone interact. energy: -0.115 local terms energy: -232.940894 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -679.835153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.835153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.835153 (E_RNA) where: Base-Base interactions energy: -471.409 where: short stacking energy: -220.390 Base-Backbone interact. energy: -1.367 local terms energy: -207.060081 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -670.048681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.048681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.048681 (E_RNA) where: Base-Base interactions energy: -456.252 where: short stacking energy: -208.067 Base-Backbone interact. energy: 2.414 local terms energy: -216.211015 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -513.965607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965607 (E_RNA) where: Base-Base interactions energy: -339.186 where: short stacking energy: -159.379 Base-Backbone interact. energy: 0.681 local terms energy: -175.461247 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.085 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -503.922479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922479 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.114 local terms energy: -172.932602 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -515.490486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.490486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.490486 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -148.597 Base-Backbone interact. energy: -1.152 local terms energy: -172.062056 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -31.713 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -469.667474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.667474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.667474 (E_RNA) where: Base-Base interactions energy: -300.272 where: short stacking energy: -138.591 Base-Backbone interact. energy: 2.523 local terms energy: -171.918499 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -413.517678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.517678 (E_RNA) where: Base-Base interactions energy: -263.853 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.561 local terms energy: -149.103672 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -26.149 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -735.053287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.053287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.053287 (E_RNA) where: Base-Base interactions energy: -499.987 where: short stacking energy: -229.995 Base-Backbone interact. energy: -0.942 local terms energy: -234.124954 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -71.331 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -737.037648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.037648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.037648 (E_RNA) where: Base-Base interactions energy: -500.044 where: short stacking energy: -236.318 Base-Backbone interact. energy: -0.666 local terms energy: -236.328058 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -34.838 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -694.991771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.991771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.991771 (E_RNA) where: Base-Base interactions energy: -476.898 where: short stacking energy: -215.458 Base-Backbone interact. energy: -0.702 local terms energy: -217.392416 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -63.170 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -683.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.602090 (E_RNA) where: Base-Base interactions energy: -469.313 where: short stacking energy: -215.596 Base-Backbone interact. energy: -0.373 local terms energy: -213.916378 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -64.750 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -654.070640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.070640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.070640 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -201.787 Base-Backbone interact. energy: -1.230 local terms energy: -206.849768 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -525.077083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077083 (E_RNA) where: Base-Base interactions energy: -357.291 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.058 local terms energy: -167.728119 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -34.905 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: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -525.264223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.264223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264223 (E_RNA) where: Base-Base interactions energy: -346.946 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.668 local terms energy: -177.650475 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -492.284530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.284530 (E_RNA) where: Base-Base interactions energy: -333.023 where: short stacking energy: -151.166 Base-Backbone interact. energy: -1.021 local terms energy: -158.240246 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -499.370969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.370969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.370969 (E_RNA) where: Base-Base interactions energy: -336.678 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.509 local terms energy: -162.184244 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -420.083677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.083677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.083677 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -124.705 Base-Backbone interact. energy: 2.207 local terms energy: -150.781071 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -27.105 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: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -729.767468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.767468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.767468 (E_RNA) where: Base-Base interactions energy: -500.442 where: short stacking energy: -232.388 Base-Backbone interact. energy: -0.207 local terms energy: -229.118078 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -67.163 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: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -707.888151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.888151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.888151 (E_RNA) where: Base-Base interactions energy: -479.868 where: short stacking energy: -221.278 Base-Backbone interact. energy: -0.128 local terms energy: -227.891866 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -707.064854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.064854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.064854 (E_RNA) where: Base-Base interactions energy: -492.336 where: short stacking energy: -229.646 Base-Backbone interact. energy: -0.695 local terms energy: -214.033822 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -67.036 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -671.805700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.805700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.805700 (E_RNA) where: Base-Base interactions energy: -449.070 where: short stacking energy: -210.715 Base-Backbone interact. energy: -1.987 local terms energy: -220.748222 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -635.467627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.467627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.467627 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -195.416 Base-Backbone interact. energy: -0.159 local terms energy: -204.313585 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -53.346 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -533.388993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.388993 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.577 local terms energy: -172.802357 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -37.338 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -509.089593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.089593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.089593 (E_RNA) where: Base-Base interactions energy: -334.009 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.801 local terms energy: -174.279879 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -36.286 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -502.156098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.156098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156098 (E_RNA) where: Base-Base interactions energy: -334.560 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.723 local terms energy: -166.873449 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -472.740034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.740034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.740034 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -130.658 Base-Backbone interact. energy: -1.600 local terms energy: -163.297845 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -25.312 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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -412.886728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.886728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.886728 (E_RNA) where: Base-Base interactions energy: -256.045 where: short stacking energy: -120.086 Base-Backbone interact. energy: -0.423 local terms energy: -156.418031 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -722.630878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.630878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.630878 (E_RNA) where: Base-Base interactions energy: -480.033 where: short stacking energy: -236.703 Base-Backbone interact. energy: -0.004 local terms energy: -242.594159 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -721.424314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.424314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.424314 (E_RNA) where: Base-Base interactions energy: -483.438 where: short stacking energy: -227.211 Base-Backbone interact. energy: -0.084 local terms energy: -237.902648 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -70.924 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -703.490862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.490862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.490862 (E_RNA) where: Base-Base interactions energy: -480.550 where: short stacking energy: -228.470 Base-Backbone interact. energy: -1.065 local terms energy: -221.876231 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -663.569283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.569283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.569283 (E_RNA) where: Base-Base interactions energy: -462.061 where: short stacking energy: -216.355 Base-Backbone interact. energy: 0.002 local terms energy: -201.510813 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -60.237 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -665.328898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.328898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.328898 (E_RNA) where: Base-Base interactions energy: -449.671 where: short stacking energy: -203.164 Base-Backbone interact. energy: -0.627 local terms energy: -215.030404 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -544.600656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.600656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.600656 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.781 local terms energy: -178.840302 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -503.247770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.247770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247770 (E_RNA) where: Base-Base interactions energy: -327.241 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.509 local terms energy: -175.498751 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -501.513437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.513437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.513437 (E_RNA) where: Base-Base interactions energy: -338.324 where: short stacking energy: -149.693 Base-Backbone interact. energy: -1.391 local terms energy: -161.797656 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -32.945 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -407.312423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.312423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.312423 (E_RNA) where: Base-Base interactions energy: -264.498 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.842 local terms energy: -141.972428 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -25.252 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -451.317245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.317245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.317245 (E_RNA) where: Base-Base interactions energy: -303.474 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.501 local terms energy: -147.342285 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -31.544 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -728.232837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.232837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.232837 (E_RNA) where: Base-Base interactions energy: -494.014 where: short stacking energy: -237.126 Base-Backbone interact. energy: -0.003 local terms energy: -234.215768 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -700.854641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.854641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.854641 (E_RNA) where: Base-Base interactions energy: -480.656 where: short stacking energy: -216.615 Base-Backbone interact. energy: -0.895 local terms energy: -219.303704 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -59.158 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -716.614388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.614388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.614388 (E_RNA) where: Base-Base interactions energy: -478.404 where: short stacking energy: -219.088 Base-Backbone interact. energy: -0.018 local terms energy: -238.192279 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -67.558 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: 177 Temperature: 1.050000 Total energy: -668.301546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.301546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.301546 (E_RNA) where: Base-Base interactions energy: -467.065 where: short stacking energy: -197.415 Base-Backbone interact. energy: -0.541 local terms energy: -200.695416 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -62.926 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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -660.669689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.669689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.669689 (E_RNA) where: Base-Base interactions energy: -469.375 where: short stacking energy: -207.708 Base-Backbone interact. energy: 0.973 local terms energy: -192.267341 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -57.190 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -533.095024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.095024 (E_RNA) where: Base-Base interactions energy: -374.632 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.421 local terms energy: -158.042192 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -506.467916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.467916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467916 (E_RNA) where: Base-Base interactions energy: -347.071 where: short stacking energy: -151.390 Base-Backbone interact. energy: -1.438 local terms energy: -157.959326 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -34.208 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -497.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551631 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.249 local terms energy: -172.317330 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -33.767 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: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -438.808954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.808954 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.773 local terms energy: -162.385811 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -449.859949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859949 (E_RNA) where: Base-Base interactions energy: -288.803 where: short stacking energy: -127.823 Base-Backbone interact. energy: 0.822 local terms energy: -161.879227 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -27.981 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -740.362543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.362543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.362543 (E_RNA) where: Base-Base interactions energy: -490.484 where: short stacking energy: -230.487 Base-Backbone interact. energy: -0.096 local terms energy: -249.782142 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -34.297 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -688.681829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.681829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.681829 (E_RNA) where: Base-Base interactions energy: -486.015 where: short stacking energy: -228.325 Base-Backbone interact. energy: -0.326 local terms energy: -202.341483 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -705.199762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.199762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.199762 (E_RNA) where: Base-Base interactions energy: -478.718 where: short stacking energy: -226.766 Base-Backbone interact. energy: -1.071 local terms energy: -225.410989 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -680.593297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.593297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.593297 (E_RNA) where: Base-Base interactions energy: -463.954 where: short stacking energy: -213.466 Base-Backbone interact. energy: -0.065 local terms energy: -216.573460 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -60.405 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -652.234825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.234825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.234825 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -199.036 Base-Backbone interact. energy: -0.580 local terms energy: -204.903368 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -60.424 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -523.131780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.131780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.131780 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.759 local terms energy: -175.331416 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -503.803026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.803026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.803026 (E_RNA) where: Base-Base interactions energy: -331.037 where: short stacking energy: -147.960 Base-Backbone interact. energy: -1.132 local terms energy: -171.634027 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -512.281636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281636 (E_RNA) where: Base-Base interactions energy: -344.964 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.915 local terms energy: -166.402439 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -475.821797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.821797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821797 (E_RNA) where: Base-Base interactions energy: -315.765 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.062 local terms energy: -159.995255 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -400.344774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.344774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.344774 (E_RNA) where: Base-Base interactions energy: -248.938 where: short stacking energy: -115.393 Base-Backbone interact. energy: 5.622 local terms energy: -157.028261 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -31.548 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -735.985698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.985698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.985698 (E_RNA) where: Base-Base interactions energy: -498.732 where: short stacking energy: -240.033 Base-Backbone interact. energy: -0.050 local terms energy: -237.202888 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -703.581896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.581896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.581896 (E_RNA) where: Base-Base interactions energy: -477.824 where: short stacking energy: -223.717 Base-Backbone interact. energy: -1.130 local terms energy: -224.628451 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -65.154 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: 179 Temperature: 1.000000 Total energy: -654.541994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.541994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.541994 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -206.873 Base-Backbone interact. energy: -0.422 local terms energy: -209.079001 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -60.916 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -675.817541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.817541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.817541 (E_RNA) where: Base-Base interactions energy: -471.826 where: short stacking energy: -220.165 Base-Backbone interact. energy: -0.336 local terms energy: -203.655495 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -25.423 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -663.948539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.948539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.948539 (E_RNA) where: Base-Base interactions energy: -450.862 where: short stacking energy: -201.186 Base-Backbone interact. energy: -0.679 local terms energy: -212.407580 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -52.810 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -540.039977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039977 (E_RNA) where: Base-Base interactions energy: -361.744 where: short stacking energy: -171.644 Base-Backbone interact. energy: -1.083 local terms energy: -177.212668 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -39.149 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -494.382282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.382282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382282 (E_RNA) where: Base-Base interactions energy: -330.338 where: short stacking energy: -145.256 Base-Backbone interact. energy: 2.500 local terms energy: -166.544311 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -467.826345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.826345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826345 (E_RNA) where: Base-Base interactions energy: -305.879 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.586 local terms energy: -161.361963 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -28.229 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: 179 Temperature: 1.300000 Total energy: -496.658303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.658303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658303 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -142.323 Base-Backbone interact. energy: 0.810 local terms energy: -157.562749 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -412.007112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.007112 (E_RNA) where: Base-Base interactions energy: -265.987 where: short stacking energy: -114.976 Base-Backbone interact. energy: 0.067 local terms energy: -146.086316 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -20.521 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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -730.008529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.008529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.008529 (E_RNA) where: Base-Base interactions energy: -496.103 where: short stacking energy: -240.857 Base-Backbone interact. energy: -0.091 local terms energy: -233.814606 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -67.734 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -715.830885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.830885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.830885 (E_RNA) where: Base-Base interactions energy: -499.655 where: short stacking energy: -233.074 Base-Backbone interact. energy: -0.240 local terms energy: -215.936032 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -715.835515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.835515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.835515 (E_RNA) where: Base-Base interactions energy: -479.012 where: short stacking energy: -222.641 Base-Backbone interact. energy: -1.068 local terms energy: -235.755931 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -653.243709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.243709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.243709 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -190.649 Base-Backbone interact. energy: -0.212 local terms energy: -207.929421 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -58.544 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -656.384917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.384917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.384917 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -205.741 Base-Backbone interact. energy: -0.329 local terms energy: -202.999102 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -58.525 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -537.295476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.295476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.295476 (E_RNA) where: Base-Base interactions energy: -342.029 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.280 local terms energy: -194.986220 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.966 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -501.306295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.306295 (E_RNA) where: Base-Base interactions energy: -331.135 where: short stacking energy: -156.409 Base-Backbone interact. energy: -1.415 local terms energy: -168.756412 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -39.121 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -504.058460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058460 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -158.442 Base-Backbone interact. energy: 0.654 local terms energy: -174.063944 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -24.265 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: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -481.784003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.784003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784003 (E_RNA) where: Base-Base interactions energy: -322.968 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.653 local terms energy: -158.162371 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -22.253 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -412.282951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282951 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -104.090 Base-Backbone interact. energy: 1.281 local terms energy: -162.980772 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -20.898 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -742.733880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.733880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.733880 (E_RNA) where: Base-Base interactions energy: -496.364 where: short stacking energy: -228.297 Base-Backbone interact. energy: -0.661 local terms energy: -245.709172 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -69.005 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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -709.641209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.641209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.641209 (E_RNA) where: Base-Base interactions energy: -483.431 where: short stacking energy: -231.234 Base-Backbone interact. energy: -0.058 local terms energy: -226.151880 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -35.046 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -696.597371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.597371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597371 (E_RNA) where: Base-Base interactions energy: -485.919 where: short stacking energy: -206.933 Base-Backbone interact. energy: 0.613 local terms energy: -211.291653 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -26.237 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -660.739704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.739704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.739704 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -199.236 Base-Backbone interact. energy: -0.203 local terms energy: -215.635666 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -652.973371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.973371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.973371 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -193.510 Base-Backbone interact. energy: -0.228 local terms energy: -211.734418 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -28.714 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -553.709787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709787 (E_RNA) where: Base-Base interactions energy: -358.321 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.170 local terms energy: -195.218990 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -506.993399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.993399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993399 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -149.193 Base-Backbone interact. energy: 2.872 local terms energy: -166.969704 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -34.042 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -507.175758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.175758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.175758 (E_RNA) where: Base-Base interactions energy: -344.785 where: short stacking energy: -155.551 Base-Backbone interact. energy: 0.250 local terms energy: -162.640178 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -467.288158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.288158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.288158 (E_RNA) where: Base-Base interactions energy: -302.890 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.708 local terms energy: -163.690116 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -409.020599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.020599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.020599 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -125.242 Base-Backbone interact. energy: -0.956 local terms energy: -140.005623 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -739.273945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.273945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.273945 (E_RNA) where: Base-Base interactions energy: -501.835 where: short stacking energy: -237.347 Base-Backbone interact. energy: -0.113 local terms energy: -237.326185 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -71.937 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -721.113590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.113590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.113590 (E_RNA) where: Base-Base interactions energy: -496.447 where: short stacking energy: -234.429 Base-Backbone interact. energy: -0.129 local terms energy: -224.538074 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -70.161 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -688.941299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.941299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.941299 (E_RNA) where: Base-Base interactions energy: -462.708 where: short stacking energy: -208.888 Base-Backbone interact. energy: -1.958 local terms energy: -224.275360 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -66.214 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -667.678374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.678374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.678374 (E_RNA) where: Base-Base interactions energy: -456.568 where: short stacking energy: -204.908 Base-Backbone interact. energy: 0.470 local terms energy: -211.579481 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -570.043692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043692 (E_RNA) where: Base-Base interactions energy: -373.032 where: short stacking energy: -167.618 Base-Backbone interact. energy: 0.894 local terms energy: -197.906149 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -50.119 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -654.879322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.879322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.879322 (E_RNA) where: Base-Base interactions energy: -451.642 where: short stacking energy: -201.798 Base-Backbone interact. energy: -0.503 local terms energy: -202.734283 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -60.296 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -502.217181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.217181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.217181 (E_RNA) where: Base-Base interactions energy: -339.369 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.797 local terms energy: -162.051146 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -38.048 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -508.914232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.914232 (E_RNA) where: Base-Base interactions energy: -337.329 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.636 local terms energy: -170.949804 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -43.332 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -483.630409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.630409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.630409 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -140.236 Base-Backbone interact. energy: -1.060 local terms energy: -166.674365 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -412.628383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.628383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.628383 (E_RNA) where: Base-Base interactions energy: -263.250 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.625 local terms energy: -148.753634 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -26.147 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -727.715946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.715946 (E_RNA) where: Base-Base interactions energy: -498.130 where: short stacking energy: -238.575 Base-Backbone interact. energy: -0.698 local terms energy: -228.888102 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -69.981 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -719.986240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.986240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.986240 (E_RNA) where: Base-Base interactions energy: -489.698 where: short stacking energy: -222.843 Base-Backbone interact. energy: -0.012 local terms energy: -230.276082 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -66.837 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: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -701.474365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.474365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.474365 (E_RNA) where: Base-Base interactions energy: -484.697 where: short stacking energy: -230.946 Base-Backbone interact. energy: -0.202 local terms energy: -216.575139 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -64.886 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -686.151795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.151795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.151795 (E_RNA) where: Base-Base interactions energy: -469.325 where: short stacking energy: -217.633 Base-Backbone interact. energy: -2.297 local terms energy: -214.530434 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -538.269163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269163 (E_RNA) where: Base-Base interactions energy: -353.425 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.833 local terms energy: -184.010863 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -26.396 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -656.373293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.373293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.373293 (E_RNA) where: Base-Base interactions energy: -452.918 where: short stacking energy: -212.570 Base-Backbone interact. energy: -0.180 local terms energy: -203.274889 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -58.583 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: 183 Temperature: 1.200000 Total energy: -507.497496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.497496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.497496 (E_RNA) where: Base-Base interactions energy: -342.223 where: short stacking energy: -145.795 Base-Backbone interact. energy: -1.253 local terms energy: -164.022383 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -36.529 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -489.617170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.617170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617170 (E_RNA) where: Base-Base interactions energy: -328.700 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.925 local terms energy: -159.991467 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -34.520 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -470.884376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.884376 (E_RNA) where: Base-Base interactions energy: -316.544 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.980 local terms energy: -153.360786 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -387.627483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.627483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.627483 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.344 local terms energy: -147.036416 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -733.946426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.946426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.946426 (E_RNA) where: Base-Base interactions energy: -494.799 where: short stacking energy: -228.720 Base-Backbone interact. energy: -0.023 local terms energy: -239.124713 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -69.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -722.714232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.714232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.714232 (E_RNA) where: Base-Base interactions energy: -496.822 where: short stacking energy: -234.461 Base-Backbone interact. energy: -1.761 local terms energy: -224.131560 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -694.800427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.800427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.800427 (E_RNA) where: Base-Base interactions energy: -483.726 where: short stacking energy: -225.206 Base-Backbone interact. energy: -0.165 local terms energy: -210.909200 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -64.708 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -684.972859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.972859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.972859 (E_RNA) where: Base-Base interactions energy: -469.731 where: short stacking energy: -219.669 Base-Backbone interact. energy: -0.065 local terms energy: -215.177176 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -669.551480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.551480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.551480 (E_RNA) where: Base-Base interactions energy: -459.385 where: short stacking energy: -212.548 Base-Backbone interact. energy: 0.047 local terms energy: -210.213329 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -543.825637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.825637 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.342 local terms energy: -188.661775 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -516.261571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.261571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.261571 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -154.144 Base-Backbone interact. energy: 0.090 local terms energy: -176.524037 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -493.499416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.499416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.499416 (E_RNA) where: Base-Base interactions energy: -329.475 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.834 local terms energy: -163.190026 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -472.759155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.759155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.759155 (E_RNA) where: Base-Base interactions energy: -293.945 where: short stacking energy: -133.268 Base-Backbone interact. energy: 0.140 local terms energy: -178.954585 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -397.996334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.996334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.996334 (E_RNA) where: Base-Base interactions energy: -237.034 where: short stacking energy: -102.836 Base-Backbone interact. energy: 0.080 local terms energy: -161.042962 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -26.582 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -725.970203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.970203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.970203 (E_RNA) where: Base-Base interactions energy: -489.981 where: short stacking energy: -236.072 Base-Backbone interact. energy: -0.656 local terms energy: -235.332439 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -69.794 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -717.693171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.693171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.693171 (E_RNA) where: Base-Base interactions energy: -485.948 where: short stacking energy: -228.579 Base-Backbone interact. energy: -0.513 local terms energy: -231.232134 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -703.763202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.763202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.763202 (E_RNA) where: Base-Base interactions energy: -486.600 where: short stacking energy: -231.464 Base-Backbone interact. energy: -0.641 local terms energy: -216.522189 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -63.868 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -694.803004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.803004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.803004 (E_RNA) where: Base-Base interactions energy: -464.851 where: short stacking energy: -216.348 Base-Backbone interact. energy: -0.494 local terms energy: -229.458273 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -656.983858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.983858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.983858 (E_RNA) where: Base-Base interactions energy: -456.667 where: short stacking energy: -204.372 Base-Backbone interact. energy: -0.689 local terms energy: -199.628289 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -60.803 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -537.401303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.401303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.401303 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -168.413 Base-Backbone interact. energy: 4.303 local terms energy: -177.019905 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -509.113181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.113181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113181 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.496 local terms energy: -170.869560 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -494.818706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.818706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818706 (E_RNA) where: Base-Base interactions energy: -337.612 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.138 local terms energy: -157.068343 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -458.912385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.912385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.912385 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -136.859 Base-Backbone interact. energy: 2.892 local terms energy: -155.510285 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -27.347 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -401.997986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.997986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.997986 (E_RNA) where: Base-Base interactions energy: -274.481 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.748 local terms energy: -126.769091 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -19.159 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -722.308711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.308711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.308711 (E_RNA) where: Base-Base interactions energy: -496.265 where: short stacking energy: -235.822 Base-Backbone interact. energy: -0.523 local terms energy: -225.520210 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -721.135136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.135136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.135136 (E_RNA) where: Base-Base interactions energy: -491.561 where: short stacking energy: -228.579 Base-Backbone interact. energy: -0.776 local terms energy: -228.798551 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -686.141003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.141003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.141003 (E_RNA) where: Base-Base interactions energy: -466.973 where: short stacking energy: -213.131 Base-Backbone interact. energy: -0.163 local terms energy: -219.004515 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -59.734 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: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -681.590773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.590773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.590773 (E_RNA) where: Base-Base interactions energy: -471.092 where: short stacking energy: -211.537 Base-Backbone interact. energy: -1.058 local terms energy: -209.440583 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -61.607 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -650.037424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.037424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.037424 (E_RNA) where: Base-Base interactions energy: -449.032 where: short stacking energy: -189.698 Base-Backbone interact. energy: 1.234 local terms energy: -202.239248 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -543.915769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.915769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.915769 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -171.073 Base-Backbone interact. energy: 0.112 local terms energy: -185.836506 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -515.220288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.220288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220288 (E_RNA) where: Base-Base interactions energy: -348.925 where: short stacking energy: -158.513 Base-Backbone interact. energy: 3.690 local terms energy: -169.985254 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -489.775152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775152 (E_RNA) where: Base-Base interactions energy: -323.847 where: short stacking energy: -142.984 Base-Backbone interact. energy: 0.253 local terms energy: -166.181380 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -31.212 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -445.329090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.329090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.329090 (E_RNA) where: Base-Base interactions energy: -288.151 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.609 local terms energy: -156.568724 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -33.109 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -359.563412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.563412 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.362 local terms energy: -141.976856 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -17.007 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -729.163864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.163864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.163864 (E_RNA) where: Base-Base interactions energy: -494.677 where: short stacking energy: -232.030 Base-Backbone interact. energy: -0.713 local terms energy: -233.774126 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -711.184494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.184494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.184494 (E_RNA) where: Base-Base interactions energy: -482.808 where: short stacking energy: -235.859 Base-Backbone interact. energy: 0.641 local terms energy: -229.018087 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -69.891 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -684.841523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.841523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.841523 (E_RNA) where: Base-Base interactions energy: -465.014 where: short stacking energy: -208.175 Base-Backbone interact. energy: -0.167 local terms energy: -219.660324 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -684.546037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.546037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.546037 (E_RNA) where: Base-Base interactions energy: -470.347 where: short stacking energy: -206.775 Base-Backbone interact. energy: -0.790 local terms energy: -213.409359 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -676.001633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.001633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.001633 (E_RNA) where: Base-Base interactions energy: -472.910 where: short stacking energy: -216.677 Base-Backbone interact. energy: -0.110 local terms energy: -202.981747 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -538.200173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.200173 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.240 local terms energy: -165.740254 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -39.540 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -530.168255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.168255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168255 (E_RNA) where: Base-Base interactions energy: -347.798 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.718 local terms energy: -181.651953 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -48.061 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -480.538148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.538148 (E_RNA) where: Base-Base interactions energy: -322.507 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.165 local terms energy: -157.865823 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -488.351072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.351072 (E_RNA) where: Base-Base interactions energy: -330.504 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.075 local terms energy: -157.772508 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -298.953216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.953216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.953216 (E_RNA) where: Base-Base interactions energy: -177.311 where: short stacking energy: -76.432 Base-Backbone interact. energy: -0.338 local terms energy: -121.303782 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -706.892175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.892175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.892175 (E_RNA) where: Base-Base interactions energy: -478.214 where: short stacking energy: -214.068 Base-Backbone interact. energy: -0.327 local terms energy: -228.351601 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -730.533098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.533098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.533098 (E_RNA) where: Base-Base interactions energy: -490.713 where: short stacking energy: -225.035 Base-Backbone interact. energy: -0.262 local terms energy: -239.558518 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -66.862 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -692.455626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.455626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.455626 (E_RNA) where: Base-Base interactions energy: -468.130 where: short stacking energy: -215.265 Base-Backbone interact. energy: -0.128 local terms energy: -224.197393 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -654.846347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.846347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.846347 (E_RNA) where: Base-Base interactions energy: -452.912 where: short stacking energy: -197.845 Base-Backbone interact. energy: -0.025 local terms energy: -201.908978 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -671.230262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.230262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.230262 (E_RNA) where: Base-Base interactions energy: -460.715 where: short stacking energy: -205.901 Base-Backbone interact. energy: 0.122 local terms energy: -210.637377 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -58.390 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -538.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522756 (E_RNA) where: Base-Base interactions energy: -353.334 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.287 local terms energy: -184.901116 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -501.963790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963790 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -150.881 Base-Backbone interact. energy: 0.106 local terms energy: -165.507368 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -35.366 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -515.571687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.571687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.571687 (E_RNA) where: Base-Base interactions energy: -337.482 where: short stacking energy: -148.359 Base-Backbone interact. energy: -1.049 local terms energy: -177.040655 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -483.430072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.430072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.430072 (E_RNA) where: Base-Base interactions energy: -319.374 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.548 local terms energy: -163.508189 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -403.196506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.196506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.196506 (E_RNA) where: Base-Base interactions energy: -253.942 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.995 local terms energy: -148.259241 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -713.456493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.456493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.456493 (E_RNA) where: Base-Base interactions energy: -487.107 where: short stacking energy: -228.402 Base-Backbone interact. energy: -0.110 local terms energy: -226.239511 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -718.258687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.258687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.258687 (E_RNA) where: Base-Base interactions energy: -478.114 where: short stacking energy: -226.568 Base-Backbone interact. energy: -0.540 local terms energy: -239.604741 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -691.440432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.440432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.440432 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -221.112 Base-Backbone interact. energy: -0.417 local terms energy: -216.839844 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -60.502 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -676.359377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.359377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.359377 (E_RNA) where: Base-Base interactions energy: -477.689 where: short stacking energy: -225.160 Base-Backbone interact. energy: -0.998 local terms energy: -197.672464 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -59.313 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: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -636.243925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.243925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.243925 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -198.712 Base-Backbone interact. energy: -1.278 local terms energy: -202.401718 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -33.436 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -534.951306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951306 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.416 local terms energy: -184.739076 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -40.548 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -502.837369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.837369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.837369 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.790 local terms energy: -163.569441 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -495.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744952 (E_RNA) where: Base-Base interactions energy: -331.054 where: short stacking energy: -142.618 Base-Backbone interact. energy: -2.113 local terms energy: -162.578062 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -483.232919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232919 (E_RNA) where: Base-Base interactions energy: -314.332 where: short stacking energy: -134.426 Base-Backbone interact. energy: 0.506 local terms energy: -169.406270 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -400.621662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.621662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.621662 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -124.178 Base-Backbone interact. energy: -0.537 local terms energy: -138.551448 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -21.495 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: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -720.388063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.388063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.388063 (E_RNA) where: Base-Base interactions energy: -490.286 where: short stacking energy: -235.318 Base-Backbone interact. energy: -0.816 local terms energy: -229.286322 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -67.948 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -703.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.169835 (E_RNA) where: Base-Base interactions energy: -484.535 where: short stacking energy: -217.609 Base-Backbone interact. energy: -1.191 local terms energy: -217.444326 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -695.695575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.695575 (E_RNA) where: Base-Base interactions energy: -469.007 where: short stacking energy: -222.963 Base-Backbone interact. energy: -1.048 local terms energy: -225.640466 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -34.390 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -662.475413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.475413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.475413 (E_RNA) where: Base-Base interactions energy: -462.396 where: short stacking energy: -205.755 Base-Backbone interact. energy: -2.001 local terms energy: -198.078941 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -636.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.299125 (E_RNA) where: Base-Base interactions energy: -453.117 where: short stacking energy: -191.548 Base-Backbone interact. energy: -0.509 local terms energy: -182.673374 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -502.488211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.488211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488211 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.580 local terms energy: -181.525689 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -37.692 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -523.413048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413048 (E_RNA) where: Base-Base interactions energy: -333.378 where: short stacking energy: -152.293 Base-Backbone interact. energy: -1.269 local terms energy: -188.766163 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -36.291 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -498.615134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.615134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615134 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.440 local terms energy: -171.153042 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -42.500 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -424.161420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.161420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.161420 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.555 local terms energy: -159.031205 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -19.801 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -448.895280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.895280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.895280 (E_RNA) where: Base-Base interactions energy: -282.757 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.259 local terms energy: -165.879051 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -28.686 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -721.574784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.574784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.574784 (E_RNA) where: Base-Base interactions energy: -491.698 where: short stacking energy: -230.581 Base-Backbone interact. energy: -0.081 local terms energy: -229.795118 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -709.532202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.532202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.532202 (E_RNA) where: Base-Base interactions energy: -491.337 where: short stacking energy: -224.215 Base-Backbone interact. energy: -0.109 local terms energy: -218.086590 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -62.370 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: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -700.658885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.658885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.658885 (E_RNA) where: Base-Base interactions energy: -473.152 where: short stacking energy: -223.433 Base-Backbone interact. energy: -0.252 local terms energy: -227.254620 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -689.687793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.687793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.687793 (E_RNA) where: Base-Base interactions energy: -470.215 where: short stacking energy: -218.693 Base-Backbone interact. energy: -0.604 local terms energy: -218.869357 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -65.784 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -652.398652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.398652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398652 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -201.503 Base-Backbone interact. energy: -0.089 local terms energy: -210.633142 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -531.871443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.871443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.871443 (E_RNA) where: Base-Base interactions energy: -343.382 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.136 local terms energy: -188.353366 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -472.512012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.512012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.512012 (E_RNA) where: Base-Base interactions energy: -301.515 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.493 local terms energy: -170.504153 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -490.087781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.087781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.087781 (E_RNA) where: Base-Base interactions energy: -333.036 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.646 local terms energy: -156.406011 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -22.424 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -472.222520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.222520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.222520 (E_RNA) where: Base-Base interactions energy: -314.419 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.543 local terms energy: -157.260211 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -480.578207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578207 (E_RNA) where: Base-Base interactions energy: -325.465 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.954 local terms energy: -154.158923 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -29.565 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -727.703496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.703496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.703496 (E_RNA) where: Base-Base interactions energy: -482.854 where: short stacking energy: -227.258 Base-Backbone interact. energy: -0.386 local terms energy: -244.463394 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -718.222112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.222112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.222112 (E_RNA) where: Base-Base interactions energy: -504.471 where: short stacking energy: -235.022 Base-Backbone interact. energy: 0.342 local terms energy: -214.092969 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -708.417439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.417439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.417439 (E_RNA) where: Base-Base interactions energy: -486.362 where: short stacking energy: -239.410 Base-Backbone interact. energy: -0.901 local terms energy: -221.154074 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -676.386119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.386119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.386119 (E_RNA) where: Base-Base interactions energy: -462.116 where: short stacking energy: -211.711 Base-Backbone interact. energy: -0.292 local terms energy: -213.977573 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -63.016 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -632.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.998698 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -182.026 Base-Backbone interact. energy: -2.011 local terms energy: -203.378330 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -530.583802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583802 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.016 local terms energy: -167.634984 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -45.143 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -492.447551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.447551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.447551 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.114 local terms energy: -161.175566 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -23.012 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -493.280323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.280323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280323 (E_RNA) where: Base-Base interactions energy: -331.556 where: short stacking energy: -146.328 Base-Backbone interact. energy: 1.162 local terms energy: -162.886448 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.349 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -476.237208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.237208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.237208 (E_RNA) where: Base-Base interactions energy: -321.449 where: short stacking energy: -145.592 Base-Backbone interact. energy: -0.584 local terms energy: -154.204471 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -31.443 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -468.168580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.168580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.168580 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.477 local terms energy: -138.764060 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -32.454 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: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -720.684645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.684645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.684645 (E_RNA) where: Base-Base interactions energy: -492.281 where: short stacking energy: -228.912 Base-Backbone interact. energy: -0.147 local terms energy: -228.256940 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -718.159129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.159129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.159129 (E_RNA) where: Base-Base interactions energy: -493.302 where: short stacking energy: -234.040 Base-Backbone interact. energy: -0.348 local terms energy: -224.509084 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -67.632 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -703.416385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.416385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.416385 (E_RNA) where: Base-Base interactions energy: -476.099 where: short stacking energy: -220.751 Base-Backbone interact. energy: -0.300 local terms energy: -227.017245 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -67.075 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -711.133409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.133409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.133409 (E_RNA) where: Base-Base interactions energy: -480.063 where: short stacking energy: -224.808 Base-Backbone interact. energy: 0.093 local terms energy: -231.162651 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -67.808 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: 193 Temperature: 1.100000 Total energy: -612.320530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.320530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320530 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -181.829 Base-Backbone interact. energy: -0.370 local terms energy: -192.150699 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -522.350745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350745 (E_RNA) where: Base-Base interactions energy: -343.714 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.880 local terms energy: -177.756272 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -40.030 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -504.780153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.780153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.780153 (E_RNA) where: Base-Base interactions energy: -339.375 where: short stacking energy: -150.269 Base-Backbone interact. energy: 0.856 local terms energy: -166.260834 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.072 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -478.086151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.086151 (E_RNA) where: Base-Base interactions energy: -318.250 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.419 local terms energy: -159.416740 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -456.533649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.533649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.533649 (E_RNA) where: Base-Base interactions energy: -302.227 where: short stacking energy: -134.954 Base-Backbone interact. energy: -1.554 local terms energy: -152.753528 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -29.241 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -468.720582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.720582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.720582 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.480 local terms energy: -163.578999 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -32.995 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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -723.845536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.845536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.845536 (E_RNA) where: Base-Base interactions energy: -487.089 where: short stacking energy: -229.270 Base-Backbone interact. energy: -0.107 local terms energy: -236.649915 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -713.192101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.192101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.192101 (E_RNA) where: Base-Base interactions energy: -495.743 where: short stacking energy: -215.135 Base-Backbone interact. energy: -1.784 local terms energy: -215.665601 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -64.578 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -709.900941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.900941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.900941 (E_RNA) where: Base-Base interactions energy: -480.761 where: short stacking energy: -223.717 Base-Backbone interact. energy: -0.018 local terms energy: -229.121585 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -683.575058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.575058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.575058 (E_RNA) where: Base-Base interactions energy: -471.507 where: short stacking energy: -221.094 Base-Backbone interact. energy: 0.397 local terms energy: -212.465556 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -64.607 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -639.721814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.721814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.721814 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -192.042 Base-Backbone interact. energy: -0.572 local terms energy: -199.968883 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -58.093 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: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -519.816814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816814 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -148.551 Base-Backbone interact. energy: 0.764 local terms energy: -162.083607 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -511.613634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.613634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613634 (E_RNA) where: Base-Base interactions energy: -348.522 where: short stacking energy: -153.783 Base-Backbone interact. energy: 1.936 local terms energy: -165.027483 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -489.169792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.169792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169792 (E_RNA) where: Base-Base interactions energy: -320.096 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.478 local terms energy: -168.595935 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -24.482 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: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -465.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.122143 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -138.378 Base-Backbone interact. energy: 0.155 local terms energy: -145.548997 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -418.907966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.907966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.907966 (E_RNA) where: Base-Base interactions energy: -262.290 where: short stacking energy: -117.076 Base-Backbone interact. energy: 1.081 local terms energy: -157.698847 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -719.181831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.181831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.181831 (E_RNA) where: Base-Base interactions energy: -486.180 where: short stacking energy: -224.056 Base-Backbone interact. energy: -0.705 local terms energy: -232.296140 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -65.848 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -719.499349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.499349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.499349 (E_RNA) where: Base-Base interactions energy: -495.296 where: short stacking energy: -232.434 Base-Backbone interact. energy: -0.742 local terms energy: -223.461698 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -64.634 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -707.679971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.679971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.679971 (E_RNA) where: Base-Base interactions energy: -495.522 where: short stacking energy: -218.186 Base-Backbone interact. energy: 0.847 local terms energy: -213.004606 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -665.964581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.964581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.964581 (E_RNA) where: Base-Base interactions energy: -459.653 where: short stacking energy: -201.802 Base-Backbone interact. energy: 0.257 local terms energy: -206.568857 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -648.241530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.241530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.241530 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -194.481 Base-Backbone interact. energy: -0.720 local terms energy: -205.889920 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -60.343 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -518.017844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.017844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.017844 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.487 local terms energy: -158.757676 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -25.781 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -502.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.198469 (E_RNA) where: Base-Base interactions energy: -334.064 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.968 local terms energy: -167.166557 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -501.158729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.158729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.158729 (E_RNA) where: Base-Base interactions energy: -332.861 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.611 local terms energy: -167.686098 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -491.308528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.308528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308528 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -152.361 Base-Backbone interact. energy: 0.741 local terms energy: -135.644291 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.526 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -415.608358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.608358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.608358 (E_RNA) where: Base-Base interactions energy: -267.672 where: short stacking energy: -120.666 Base-Backbone interact. energy: 1.393 local terms energy: -149.329812 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -707.951547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.951547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.951547 (E_RNA) where: Base-Base interactions energy: -485.046 where: short stacking energy: -228.459 Base-Backbone interact. energy: -0.199 local terms energy: -222.706442 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -710.703892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.703892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.703892 (E_RNA) where: Base-Base interactions energy: -483.943 where: short stacking energy: -215.628 Base-Backbone interact. energy: -1.923 local terms energy: -224.838069 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -702.903426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.903426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.903426 (E_RNA) where: Base-Base interactions energy: -494.765 where: short stacking energy: -221.064 Base-Backbone interact. energy: -0.304 local terms energy: -207.834845 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -660.309409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.309409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.309409 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -196.951 Base-Backbone interact. energy: -0.120 local terms energy: -212.707196 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -54.524 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -625.996880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.996880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.996880 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -201.277 Base-Backbone interact. energy: -1.472 local terms energy: -194.628495 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -51.599 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -501.767258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.767258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.767258 (E_RNA) where: Base-Base interactions energy: -325.955 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.054 local terms energy: -175.757477 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -33.108 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -521.206124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.206124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.206124 (E_RNA) where: Base-Base interactions energy: -341.186 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.755 local terms energy: -179.265065 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -501.192334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.192334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.192334 (E_RNA) where: Base-Base interactions energy: -334.407 where: short stacking energy: -130.080 Base-Backbone interact. energy: 0.714 local terms energy: -167.499020 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -26.362 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -488.369106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.369106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.369106 (E_RNA) where: Base-Base interactions energy: -337.773 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.363 local terms energy: -150.233082 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -408.541215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.541215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.541215 (E_RNA) where: Base-Base interactions energy: -249.323 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.552 local terms energy: -158.666361 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -734.094458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.094458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.094458 (E_RNA) where: Base-Base interactions energy: -489.363 where: short stacking energy: -238.478 Base-Backbone interact. energy: -0.633 local terms energy: -244.099153 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -68.617 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -715.857601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.857601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.857601 (E_RNA) where: Base-Base interactions energy: -491.991 where: short stacking energy: -229.415 Base-Backbone interact. energy: -0.565 local terms energy: -223.302227 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -37.048 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: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -692.948239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.948239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.948239 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -210.007 Base-Backbone interact. energy: -0.525 local terms energy: -220.642279 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -669.650636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.650636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.650636 (E_RNA) where: Base-Base interactions energy: -453.718 where: short stacking energy: -213.238 Base-Backbone interact. energy: -0.838 local terms energy: -215.094748 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -56.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -657.425959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.425959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.425959 (E_RNA) where: Base-Base interactions energy: -451.420 where: short stacking energy: -205.014 Base-Backbone interact. energy: -0.584 local terms energy: -205.422400 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -539.772974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.772974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.772974 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.663 local terms energy: -176.608096 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.864 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: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -509.665610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.665610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.665610 (E_RNA) where: Base-Base interactions energy: -341.996 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.315 local terms energy: -167.354399 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -30.638 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -499.490390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.490390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.490390 (E_RNA) where: Base-Base interactions energy: -335.521 where: short stacking energy: -153.900 Base-Backbone interact. energy: 2.606 local terms energy: -166.575054 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -489.957169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.957169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.957169 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -137.793 Base-Backbone interact. energy: 0.554 local terms energy: -148.644395 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -423.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.987355 (E_RNA) where: Base-Base interactions energy: -272.904 where: short stacking energy: -121.559 Base-Backbone interact. energy: 0.368 local terms energy: -151.450947 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -747.984550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.984550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.984550 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -228.410 Base-Backbone interact. energy: 1.751 local terms energy: -241.257550 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -70.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -738.178449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.178449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.178449 (E_RNA) where: Base-Base interactions energy: -512.239 where: short stacking energy: -223.647 Base-Backbone interact. energy: -0.135 local terms energy: -225.804870 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -33.575 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -687.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.881821 (E_RNA) where: Base-Base interactions energy: -463.470 where: short stacking energy: -212.222 Base-Backbone interact. energy: -0.114 local terms energy: -224.297733 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -649.662822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.662822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.662822 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -199.030 Base-Backbone interact. energy: -0.721 local terms energy: -208.035802 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -683.463241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.463241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.463241 (E_RNA) where: Base-Base interactions energy: -473.823 where: short stacking energy: -221.394 Base-Backbone interact. energy: -0.849 local terms energy: -208.791276 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -528.524800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524800 (E_RNA) where: Base-Base interactions energy: -358.804 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.361 local terms energy: -169.360068 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -507.420282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.420282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.420282 (E_RNA) where: Base-Base interactions energy: -342.415 where: short stacking energy: -151.071 Base-Backbone interact. energy: -1.084 local terms energy: -163.920927 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -30.595 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -474.127354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.127354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.127354 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.762 local terms energy: -155.247753 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -487.733323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.733323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.733323 (E_RNA) where: Base-Base interactions energy: -337.938 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.171 local terms energy: -149.624068 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -401.724294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.724294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.724294 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -102.499 Base-Backbone interact. energy: -0.861 local terms energy: -155.234507 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -724.343000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.343000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.343000 (E_RNA) where: Base-Base interactions energy: -501.388 where: short stacking energy: -227.682 Base-Backbone interact. energy: -0.286 local terms energy: -222.669594 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -62.440 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -713.028226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.028226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.028226 (E_RNA) where: Base-Base interactions energy: -500.554 where: short stacking energy: -205.294 Base-Backbone interact. energy: -0.833 local terms energy: -211.640626 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -58.602 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -694.429367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.429367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.429367 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -218.201 Base-Backbone interact. energy: -0.082 local terms energy: -216.096675 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -63.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -686.701665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.701665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.701665 (E_RNA) where: Base-Base interactions energy: -471.681 where: short stacking energy: -216.506 Base-Backbone interact. energy: -0.017 local terms energy: -215.003750 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -63.401 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -631.485249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.485249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.485249 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -189.111 Base-Backbone interact. energy: -0.413 local terms energy: -198.219156 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -526.390417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390417 (E_RNA) where: Base-Base interactions energy: -337.717 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.297 local terms energy: -188.376218 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -43.383 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -519.883796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.883796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.883796 (E_RNA) where: Base-Base interactions energy: -341.787 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.320 local terms energy: -177.776722 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -37.783 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: 199 Temperature: 1.250000 Total energy: -500.076656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.076656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076656 (E_RNA) where: Base-Base interactions energy: -334.939 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.597 local terms energy: -164.541238 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -26.512 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -479.358518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.358518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.358518 (E_RNA) where: Base-Base interactions energy: -326.702 where: short stacking energy: -135.384 Base-Backbone interact. energy: -1.050 local terms energy: -151.606910 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -27.704 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -449.137274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.137274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.137274 (E_RNA) where: Base-Base interactions energy: -308.919 where: short stacking energy: -120.775 Base-Backbone interact. energy: 2.653 local terms energy: -142.871791 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -735.502943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.502943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.502943 (E_RNA) where: Base-Base interactions energy: -503.723 where: short stacking energy: -230.762 Base-Backbone interact. energy: -0.167 local terms energy: -231.612415 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -67.109 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -715.119437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.119437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.119437 (E_RNA) where: Base-Base interactions energy: -489.037 where: short stacking energy: -228.468 Base-Backbone interact. energy: -1.218 local terms energy: -224.863644 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -71.285 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -695.414438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.414438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.414438 (E_RNA) where: Base-Base interactions energy: -473.045 where: short stacking energy: -218.433 Base-Backbone interact. energy: -0.364 local terms energy: -222.005687 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -695.796791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.796791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.796791 (E_RNA) where: Base-Base interactions energy: -461.223 where: short stacking energy: -216.400 Base-Backbone interact. energy: -0.903 local terms energy: -233.670864 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -67.410 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -645.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.627038 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -204.700 Base-Backbone interact. energy: 0.597 local terms energy: -196.595168 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -63.140 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -550.934313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934313 (E_RNA) where: Base-Base interactions energy: -362.855 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.459 local terms energy: -187.620216 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -504.975817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.975817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.975817 (E_RNA) where: Base-Base interactions energy: -333.960 where: short stacking energy: -133.582 Base-Backbone interact. energy: 0.321 local terms energy: -171.336576 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -27.640 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -510.715697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.715697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715697 (E_RNA) where: Base-Base interactions energy: -326.887 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.989 local terms energy: -182.839345 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -469.055710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.055710 (E_RNA) where: Base-Base interactions energy: -307.940 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.726 local terms energy: -160.388966 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -19.588 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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -384.925152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925152 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.904 local terms energy: -135.729836 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -22.408 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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -727.153344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.153344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.153344 (E_RNA) where: Base-Base interactions energy: -505.395 where: short stacking energy: -229.906 Base-Backbone interact. energy: -0.072 local terms energy: -221.685731 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -701.886859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.886859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.886859 (E_RNA) where: Base-Base interactions energy: -483.051 where: short stacking energy: -225.647 Base-Backbone interact. energy: -0.790 local terms energy: -218.045992 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -703.536568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.536568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.536568 (E_RNA) where: Base-Base interactions energy: -483.047 where: short stacking energy: -229.934 Base-Backbone interact. energy: 0.431 local terms energy: -220.919936 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -69.407 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -685.789112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.789112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.789112 (E_RNA) where: Base-Base interactions energy: -472.485 where: short stacking energy: -212.437 Base-Backbone interact. energy: -2.104 local terms energy: -211.199924 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -55.982 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -697.761099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.761099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.761099 (E_RNA) where: Base-Base interactions energy: -488.529 where: short stacking energy: -234.109 Base-Backbone interact. energy: -0.119 local terms energy: -209.112913 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -65.824 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -530.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.685670 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -151.644 Base-Backbone interact. energy: 0.876 local terms energy: -169.643722 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -510.518489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.518489 (E_RNA) where: Base-Base interactions energy: -335.147 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.203 local terms energy: -175.169064 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -493.049054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.049054 (E_RNA) where: Base-Base interactions energy: -335.764 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.179 local terms energy: -157.106405 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -37.963 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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -470.064112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.064112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.064112 (E_RNA) where: Base-Base interactions energy: -319.458 where: short stacking energy: -129.622 Base-Backbone interact. energy: 5.100 local terms energy: -155.705721 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -31.110 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -404.474033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.474033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.474033 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.004 local terms energy: -144.968383 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -730.596313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.596313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.596313 (E_RNA) where: Base-Base interactions energy: -494.309 where: short stacking energy: -238.609 Base-Backbone interact. energy: -0.103 local terms energy: -236.184410 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -721.446386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.446386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.446386 (E_RNA) where: Base-Base interactions energy: -491.015 where: short stacking energy: -228.989 Base-Backbone interact. energy: -0.490 local terms energy: -229.941449 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -688.149415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.149415 (E_RNA) where: Base-Base interactions energy: -474.545 where: short stacking energy: -226.338 Base-Backbone interact. energy: -0.773 local terms energy: -212.830950 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -72.422 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -671.162796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.162796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.162796 (E_RNA) where: Base-Base interactions energy: -461.925 where: short stacking energy: -209.361 Base-Backbone interact. energy: 3.101 local terms energy: -212.339101 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -660.114400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.114400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.114400 (E_RNA) where: Base-Base interactions energy: -460.392 where: short stacking energy: -205.629 Base-Backbone interact. energy: -1.232 local terms energy: -198.490676 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -55.941 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -538.453016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.453016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.453016 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.316 local terms energy: -173.472850 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -531.005348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.005348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005348 (E_RNA) where: Base-Base interactions energy: -362.783 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.452 local terms energy: -167.770511 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -33.726 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -508.943132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.943132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.943132 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -147.896 Base-Backbone interact. energy: 0.183 local terms energy: -157.087317 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -485.529996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.529996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.529996 (E_RNA) where: Base-Base interactions energy: -328.452 where: short stacking energy: -139.016 Base-Backbone interact. energy: -1.386 local terms energy: -155.691491 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -40.994 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -376.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.925009 (E_RNA) where: Base-Base interactions energy: -235.664 where: short stacking energy: -107.558 Base-Backbone interact. energy: -1.861 local terms energy: -139.399780 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -735.367837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.367837 (E_RNA) where: Base-Base interactions energy: -504.498 where: short stacking energy: -233.900 Base-Backbone interact. energy: -0.389 local terms energy: -230.480948 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -69.468 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -706.155853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.155853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.155853 (E_RNA) where: Base-Base interactions energy: -481.537 where: short stacking energy: -223.587 Base-Backbone interact. energy: -0.468 local terms energy: -224.150783 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -66.669 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: 203 Temperature: 1.000000 Total energy: -686.616155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.616155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.616155 (E_RNA) where: Base-Base interactions energy: -473.787 where: short stacking energy: -228.330 Base-Backbone interact. energy: 0.882 local terms energy: -213.711787 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -673.786984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.786984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.786984 (E_RNA) where: Base-Base interactions energy: -461.518 where: short stacking energy: -212.076 Base-Backbone interact. energy: -0.155 local terms energy: -212.113307 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -61.205 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -671.353801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.353801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.353801 (E_RNA) where: Base-Base interactions energy: -461.194 where: short stacking energy: -201.440 Base-Backbone interact. energy: -0.054 local terms energy: -210.106391 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -539.044168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.044168 (E_RNA) where: Base-Base interactions energy: -357.712 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.547 local terms energy: -180.785411 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -48.116 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -513.199898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.199898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.199898 (E_RNA) where: Base-Base interactions energy: -336.798 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.740 local terms energy: -175.661619 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -35.706 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -492.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.112106 (E_RNA) where: Base-Base interactions energy: -328.836 where: short stacking energy: -141.144 Base-Backbone interact. energy: 0.572 local terms energy: -163.848019 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -39.825 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: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -465.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.201936 (E_RNA) where: Base-Base interactions energy: -304.027 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.372 local terms energy: -160.802642 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -34.063 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -401.781150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.781150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.781150 (E_RNA) where: Base-Base interactions energy: -260.222 where: short stacking energy: -116.875 Base-Backbone interact. energy: -1.164 local terms energy: -140.395134 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -18.893 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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -739.781479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.781479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.781479 (E_RNA) where: Base-Base interactions energy: -509.553 where: short stacking energy: -238.564 Base-Backbone interact. energy: -0.650 local terms energy: -229.578282 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -69.359 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -707.184982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.184982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.184982 (E_RNA) where: Base-Base interactions energy: -481.281 where: short stacking energy: -232.674 Base-Backbone interact. energy: -0.162 local terms energy: -225.741698 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -698.977333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.977333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.977333 (E_RNA) where: Base-Base interactions energy: -470.773 where: short stacking energy: -217.905 Base-Backbone interact. energy: -0.996 local terms energy: -227.208071 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -62.251 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: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -653.776620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.776620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.776620 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -194.249 Base-Backbone interact. energy: 1.500 local terms energy: -213.917909 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -55.551 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -682.660287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.660287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.660287 (E_RNA) where: Base-Base interactions energy: -465.433 where: short stacking energy: -215.566 Base-Backbone interact. energy: -1.072 local terms energy: -216.155426 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -64.670 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -564.286537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286537 (E_RNA) where: Base-Base interactions energy: -379.400 where: short stacking energy: -177.773 Base-Backbone interact. energy: 0.413 local terms energy: -185.299659 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -520.185479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.185479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.185479 (E_RNA) where: Base-Base interactions energy: -349.627 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.400 local terms energy: -170.158978 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -511.933629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.933629 (E_RNA) where: Base-Base interactions energy: -341.276 where: short stacking energy: -145.531 Base-Backbone interact. energy: 2.801 local terms energy: -173.458744 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -461.868941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.868941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.868941 (E_RNA) where: Base-Base interactions energy: -309.664 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.576 local terms energy: -151.628586 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -29.725 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: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -402.355973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.355973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.355973 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.621 local terms energy: -146.559034 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -24.256 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -729.340060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.340060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.340060 (E_RNA) where: Base-Base interactions energy: -494.429 where: short stacking energy: -223.658 Base-Backbone interact. energy: -1.008 local terms energy: -233.903168 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -63.334 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -714.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.542671 (E_RNA) where: Base-Base interactions energy: -477.017 where: short stacking energy: -220.360 Base-Backbone interact. energy: -0.717 local terms energy: -236.808517 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -67.814 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -688.074274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.074274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.074274 (E_RNA) where: Base-Base interactions energy: -463.909 where: short stacking energy: -209.518 Base-Backbone interact. energy: 1.396 local terms energy: -225.561065 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -61.011 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: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -696.882941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.882941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.882941 (E_RNA) where: Base-Base interactions energy: -473.609 where: short stacking energy: -211.388 Base-Backbone interact. energy: -0.007 local terms energy: -223.266849 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -64.363 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -653.769434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.769434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.769434 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -195.498 Base-Backbone interact. energy: -1.102 local terms energy: -207.841311 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -543.563149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563149 (E_RNA) where: Base-Base interactions energy: -354.071 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.349 local terms energy: -189.142886 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -43.657 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -500.395738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395738 (E_RNA) where: Base-Base interactions energy: -322.164 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.359 local terms energy: -177.872927 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -38.237 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -503.761867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.761867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761867 (E_RNA) where: Base-Base interactions energy: -338.082 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.980 local terms energy: -164.699433 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -463.558323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.558323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.558323 (E_RNA) where: Base-Base interactions energy: -308.847 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.508 local terms energy: -154.203777 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -23.558 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -391.679615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.679615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.679615 (E_RNA) where: Base-Base interactions energy: -246.762 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.363 local terms energy: -144.554279 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -722.069740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.069740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.069740 (E_RNA) where: Base-Base interactions energy: -494.702 where: short stacking energy: -237.886 Base-Backbone interact. energy: -1.076 local terms energy: -226.291847 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -65.023 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -717.474169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.474169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.474169 (E_RNA) where: Base-Base interactions energy: -493.732 where: short stacking energy: -229.894 Base-Backbone interact. energy: 0.423 local terms energy: -224.165074 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -66.577 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -700.346473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.346473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.346473 (E_RNA) where: Base-Base interactions energy: -477.267 where: short stacking energy: -219.407 Base-Backbone interact. energy: -0.039 local terms energy: -223.040671 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -63.312 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -662.602443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.602443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.602443 (E_RNA) where: Base-Base interactions energy: -455.741 where: short stacking energy: -206.285 Base-Backbone interact. energy: 1.915 local terms energy: -208.776017 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -61.242 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -662.713730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.713730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.713730 (E_RNA) where: Base-Base interactions energy: -448.342 where: short stacking energy: -202.369 Base-Backbone interact. energy: -0.049 local terms energy: -214.322058 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -57.052 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -555.760023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.760023 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.398 local terms energy: -179.333566 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -505.306874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.306874 (E_RNA) where: Base-Base interactions energy: -340.532 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.937 local terms energy: -163.837679 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -447.122032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.122032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.122032 (E_RNA) where: Base-Base interactions energy: -294.589 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.449 local terms energy: -152.083641 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -15.511 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -458.514117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514117 (E_RNA) where: Base-Base interactions energy: -304.469 where: short stacking energy: -127.143 Base-Backbone interact. energy: 1.998 local terms energy: -156.043080 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -389.277142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.277142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.277142 (E_RNA) where: Base-Base interactions energy: -243.236 where: short stacking energy: -111.481 Base-Backbone interact. energy: 0.595 local terms energy: -146.636746 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.589 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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -725.121650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.121650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.121650 (E_RNA) where: Base-Base interactions energy: -491.865 where: short stacking energy: -236.295 Base-Backbone interact. energy: -0.802 local terms energy: -232.455183 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -707.821156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.821156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.821156 (E_RNA) where: Base-Base interactions energy: -487.969 where: short stacking energy: -220.623 Base-Backbone interact. energy: -0.375 local terms energy: -219.477557 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -708.446975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.446975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.446975 (E_RNA) where: Base-Base interactions energy: -470.742 where: short stacking energy: -217.135 Base-Backbone interact. energy: -0.910 local terms energy: -236.794970 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -664.421444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.421444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.421444 (E_RNA) where: Base-Base interactions energy: -455.136 where: short stacking energy: -211.510 Base-Backbone interact. energy: 0.218 local terms energy: -209.502667 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -639.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.197208 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -201.537 Base-Backbone interact. energy: -0.346 local terms energy: -188.387375 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -537.448968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448968 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.789 local terms energy: -181.604328 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -503.633530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.633530 (E_RNA) where: Base-Base interactions energy: -337.478 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.455 local terms energy: -165.700701 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -29.894 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -488.955745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.955745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.955745 (E_RNA) where: Base-Base interactions energy: -330.736 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.695 local terms energy: -157.524168 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -452.829849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.829849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829849 (E_RNA) where: Base-Base interactions energy: -293.659 where: short stacking energy: -121.142 Base-Backbone interact. energy: -1.034 local terms energy: -158.136860 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -383.208200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.208200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.208200 (E_RNA) where: Base-Base interactions energy: -265.154 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.316 local terms energy: -117.738350 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -20.445 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -709.665357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.665357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.665357 (E_RNA) where: Base-Base interactions energy: -486.360 where: short stacking energy: -216.819 Base-Backbone interact. energy: -0.870 local terms energy: -222.435556 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -720.645104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.645104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.645104 (E_RNA) where: Base-Base interactions energy: -494.481 where: short stacking energy: -231.518 Base-Backbone interact. energy: -0.618 local terms energy: -225.545853 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -697.963215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.963215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.963215 (E_RNA) where: Base-Base interactions energy: -469.416 where: short stacking energy: -216.777 Base-Backbone interact. energy: -0.499 local terms energy: -228.048101 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -668.126017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.126017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.126017 (E_RNA) where: Base-Base interactions energy: -453.263 where: short stacking energy: -204.100 Base-Backbone interact. energy: -0.377 local terms energy: -214.486076 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -626.005221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.005221 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -188.891 Base-Backbone interact. energy: -0.835 local terms energy: -189.127895 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -45.874 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -522.322122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.322122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.322122 (E_RNA) where: Base-Base interactions energy: -342.869 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.854 local terms energy: -178.599456 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -511.184763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.184763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.184763 (E_RNA) where: Base-Base interactions energy: -350.967 where: short stacking energy: -140.919 Base-Backbone interact. energy: 0.360 local terms energy: -160.578195 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -466.162734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.162734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.162734 (E_RNA) where: Base-Base interactions energy: -308.797 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.097 local terms energy: -157.268159 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -30.824 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -458.326530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.326530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.326530 (E_RNA) where: Base-Base interactions energy: -292.670 where: short stacking energy: -121.799 Base-Backbone interact. energy: 3.692 local terms energy: -169.348419 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -23.014 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: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -407.146679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.146679 (E_RNA) where: Base-Base interactions energy: -264.454 where: short stacking energy: -119.349 Base-Backbone interact. energy: -0.519 local terms energy: -142.173408 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -705.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.668141 (E_RNA) where: Base-Base interactions energy: -481.880 where: short stacking energy: -223.720 Base-Backbone interact. energy: 0.504 local terms energy: -224.291604 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -63.736 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -718.003996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.003996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.003996 (E_RNA) where: Base-Base interactions energy: -493.067 where: short stacking energy: -230.469 Base-Backbone interact. energy: -0.481 local terms energy: -224.455379 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -710.244985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.244985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.244985 (E_RNA) where: Base-Base interactions energy: -478.630 where: short stacking energy: -227.884 Base-Backbone interact. energy: -0.592 local terms energy: -231.023009 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -678.183662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.183662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183662 (E_RNA) where: Base-Base interactions energy: -455.934 where: short stacking energy: -217.593 Base-Backbone interact. energy: -1.318 local terms energy: -220.930861 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -61.078 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -637.813142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.813142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.813142 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -196.606 Base-Backbone interact. energy: -0.598 local terms energy: -194.574819 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -539.977806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.977806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.977806 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -168.394 Base-Backbone interact. energy: 0.458 local terms energy: -180.804471 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -514.681523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.681523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.681523 (E_RNA) where: Base-Base interactions energy: -350.043 where: short stacking energy: -154.230 Base-Backbone interact. energy: 0.253 local terms energy: -164.892253 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -469.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.025397 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.736 local terms energy: -152.037314 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -27.442 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: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -433.443535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.443535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.443535 (E_RNA) where: Base-Base interactions energy: -310.249 where: short stacking energy: -127.233 Base-Backbone interact. energy: 3.432 local terms energy: -126.626063 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -22.956 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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -416.499445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.499445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.499445 (E_RNA) where: Base-Base interactions energy: -273.605 where: short stacking energy: -127.551 Base-Backbone interact. energy: 1.245 local terms energy: -144.140158 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -719.099989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.099989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.099989 (E_RNA) where: Base-Base interactions energy: -491.991 where: short stacking energy: -240.494 Base-Backbone interact. energy: -0.203 local terms energy: -226.906109 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -70.334 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -702.120906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.120906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.120906 (E_RNA) where: Base-Base interactions energy: -477.517 where: short stacking energy: -213.697 Base-Backbone interact. energy: -0.043 local terms energy: -224.560796 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -698.813220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.813220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.813220 (E_RNA) where: Base-Base interactions energy: -483.425 where: short stacking energy: -224.393 Base-Backbone interact. energy: -0.441 local terms energy: -214.947050 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -66.681 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -673.833201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.833201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.833201 (E_RNA) where: Base-Base interactions energy: -469.680 where: short stacking energy: -216.771 Base-Backbone interact. energy: -0.143 local terms energy: -204.010021 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -62.713 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -590.881636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881636 (E_RNA) where: Base-Base interactions energy: -406.798 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.364 local terms energy: -183.719872 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -38.430 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -536.365964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365964 (E_RNA) where: Base-Base interactions energy: -349.075 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.403 local terms energy: -186.887730 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -46.130 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -484.152059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.152059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.152059 (E_RNA) where: Base-Base interactions energy: -316.811 where: short stacking energy: -146.462 Base-Backbone interact. energy: 1.559 local terms energy: -168.899663 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -500.071409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.071409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.071409 (E_RNA) where: Base-Base interactions energy: -329.557 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.334 local terms energy: -170.180556 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -24.399 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -461.305631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305631 (E_RNA) where: Base-Base interactions energy: -312.515 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.252 local terms energy: -148.539057 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -419.422169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.422169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.422169 (E_RNA) where: Base-Base interactions energy: -274.481 where: short stacking energy: -122.186 Base-Backbone interact. energy: 0.012 local terms energy: -144.953078 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -23.484 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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -723.606967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.606967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.606967 (E_RNA) where: Base-Base interactions energy: -486.855 where: short stacking energy: -231.018 Base-Backbone interact. energy: -0.289 local terms energy: -236.463133 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -68.639 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -712.728169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.728169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.728169 (E_RNA) where: Base-Base interactions energy: -502.857 where: short stacking energy: -223.383 Base-Backbone interact. energy: -0.692 local terms energy: -209.179248 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -58.291 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: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -707.998583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.998583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.998583 (E_RNA) where: Base-Base interactions energy: -472.966 where: short stacking energy: -222.793 Base-Backbone interact. energy: 1.103 local terms energy: -236.135239 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -62.859 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -672.952221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.952221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.952221 (E_RNA) where: Base-Base interactions energy: -463.588 where: short stacking energy: -206.201 Base-Backbone interact. energy: -0.944 local terms energy: -208.420036 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -58.417 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: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -630.237079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.237079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.237079 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -187.659 Base-Backbone interact. energy: 0.217 local terms energy: -198.865382 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -51.235 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -533.990607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.990607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990607 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.093 local terms energy: -178.950169 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.396 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -514.473881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.473881 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.958 local terms energy: -179.708820 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -39.636 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -474.925875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.925875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.925875 (E_RNA) where: Base-Base interactions energy: -325.349 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.179 local terms energy: -149.397920 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -38.546 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -479.494951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.494951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.494951 (E_RNA) where: Base-Base interactions energy: -330.405 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.785 local terms energy: -148.305063 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -34.165 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -392.934899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.934899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.934899 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -108.564 Base-Backbone interact. energy: 0.722 local terms energy: -145.322214 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -21.796 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: 212 Temperature: 0.900000 Total energy: -723.238814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.238814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.238814 (E_RNA) where: Base-Base interactions energy: -501.146 where: short stacking energy: -233.704 Base-Backbone interact. energy: -0.062 local terms energy: -222.030672 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -63.690 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: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -719.581935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.581935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.581935 (E_RNA) where: Base-Base interactions energy: -486.138 where: short stacking energy: -228.288 Base-Backbone interact. energy: 0.107 local terms energy: -233.550858 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -714.861256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.861256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.861256 (E_RNA) where: Base-Base interactions energy: -481.647 where: short stacking energy: -227.163 Base-Backbone interact. energy: -0.988 local terms energy: -232.225858 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -36.326 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -684.553709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.553709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.553709 (E_RNA) where: Base-Base interactions energy: -479.709 where: short stacking energy: -218.307 Base-Backbone interact. energy: -0.107 local terms energy: -204.737014 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -632.436527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.436527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.436527 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -196.868 Base-Backbone interact. energy: -0.327 local terms energy: -198.927829 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -542.180266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.180266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.180266 (E_RNA) where: Base-Base interactions energy: -345.889 where: short stacking energy: -158.941 Base-Backbone interact. energy: 1.092 local terms energy: -197.383638 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -44.785 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -495.983719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.983719 (E_RNA) where: Base-Base interactions energy: -326.234 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.031 local terms energy: -169.718293 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -33.439 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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -492.233892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.233892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.233892 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.569 local terms energy: -175.439390 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -492.126507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.126507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126507 (E_RNA) where: Base-Base interactions energy: -333.243 where: short stacking energy: -149.417 Base-Backbone interact. energy: 2.455 local terms energy: -161.338007 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -32.509 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -396.753166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.753166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753166 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.959 local terms energy: -141.166335 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -20.594 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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -739.238691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.238691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.238691 (E_RNA) where: Base-Base interactions energy: -504.970 where: short stacking energy: -238.573 Base-Backbone interact. energy: -1.875 local terms energy: -232.393667 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -67.962 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -722.686120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.686120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.686120 (E_RNA) where: Base-Base interactions energy: -494.949 where: short stacking energy: -228.929 Base-Backbone interact. energy: -0.007 local terms energy: -227.729861 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -63.933 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -697.363700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.363700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.363700 (E_RNA) where: Base-Base interactions energy: -483.201 where: short stacking energy: -227.360 Base-Backbone interact. energy: -0.116 local terms energy: -214.046387 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -28.838 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -681.546209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.546209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.546209 (E_RNA) where: Base-Base interactions energy: -466.249 where: short stacking energy: -213.179 Base-Backbone interact. energy: -0.594 local terms energy: -214.702955 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -614.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.193528 (E_RNA) where: Base-Base interactions energy: -426.433 where: short stacking energy: -181.310 Base-Backbone interact. energy: -0.845 local terms energy: -186.915339 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -39.582 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -526.791875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791875 (E_RNA) where: Base-Base interactions energy: -353.241 where: short stacking energy: -145.836 Base-Backbone interact. energy: 4.851 local terms energy: -178.402035 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -516.249199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.249199 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -158.638 Base-Backbone interact. energy: 2.939 local terms energy: -175.085019 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -478.542115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.542115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542115 (E_RNA) where: Base-Base interactions energy: -313.989 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.373 local terms energy: -164.179627 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -480.444163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.444163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.444163 (E_RNA) where: Base-Base interactions energy: -323.592 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.419 local terms energy: -156.433117 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -31.427 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -412.080917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.080917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.080917 (E_RNA) where: Base-Base interactions energy: -259.951 where: short stacking energy: -114.029 Base-Backbone interact. energy: -0.531 local terms energy: -151.598467 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -738.422331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.422331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.422331 (E_RNA) where: Base-Base interactions energy: -512.112 where: short stacking energy: -227.140 Base-Backbone interact. energy: -0.793 local terms energy: -225.517206 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -717.600195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.600195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.600195 (E_RNA) where: Base-Base interactions energy: -490.343 where: short stacking energy: -232.514 Base-Backbone interact. energy: 1.519 local terms energy: -228.776845 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -69.371 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -701.594209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.594209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.594209 (E_RNA) where: Base-Base interactions energy: -475.366 where: short stacking energy: -209.766 Base-Backbone interact. energy: -0.970 local terms energy: -225.258617 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -666.177099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.177099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.177099 (E_RNA) where: Base-Base interactions energy: -452.659 where: short stacking energy: -214.678 Base-Backbone interact. energy: -0.156 local terms energy: -213.361601 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -60.037 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -626.742403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.742403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.742403 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -196.194 Base-Backbone interact. energy: -1.676 local terms energy: -198.298208 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -54.477 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -517.302558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302558 (E_RNA) where: Base-Base interactions energy: -340.527 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.699 local terms energy: -176.076082 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -513.180289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.180289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.180289 (E_RNA) where: Base-Base interactions energy: -345.171 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.416 local terms energy: -167.594219 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -30.061 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -512.099045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.099045 (E_RNA) where: Base-Base interactions energy: -346.687 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.947 local terms energy: -164.464853 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -482.534316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.534316 (E_RNA) where: Base-Base interactions energy: -313.999 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.543 local terms energy: -167.991921 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -27.646 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -393.573740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.573740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.573740 (E_RNA) where: Base-Base interactions energy: -240.352 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.647 local terms energy: -152.574526 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -715.513455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.513455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.513455 (E_RNA) where: Base-Base interactions energy: -492.786 where: short stacking energy: -226.897 Base-Backbone interact. energy: -0.390 local terms energy: -222.337750 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -65.793 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -711.130618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.130618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.130618 (E_RNA) where: Base-Base interactions energy: -484.446 where: short stacking energy: -228.721 Base-Backbone interact. energy: -0.793 local terms energy: -225.892313 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -65.985 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -691.878672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.878672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.878672 (E_RNA) where: Base-Base interactions energy: -473.055 where: short stacking energy: -214.628 Base-Backbone interact. energy: -0.396 local terms energy: -218.427373 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -644.393079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.393079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.393079 (E_RNA) where: Base-Base interactions energy: -440.293 where: short stacking energy: -204.247 Base-Backbone interact. energy: -0.901 local terms energy: -203.199652 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -674.717747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.717747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.717747 (E_RNA) where: Base-Base interactions energy: -468.129 where: short stacking energy: -217.842 Base-Backbone interact. energy: -0.155 local terms energy: -206.433675 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -56.589 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -523.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152623 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -150.460 Base-Backbone interact. energy: 0.283 local terms energy: -165.360555 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -495.383924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.383924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.383924 (E_RNA) where: Base-Base interactions energy: -344.049 where: short stacking energy: -153.234 Base-Backbone interact. energy: -1.009 local terms energy: -150.326268 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -29.048 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: 215 Temperature: 1.250000 Total energy: -509.901976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901976 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -145.466 Base-Backbone interact. energy: 0.070 local terms energy: -161.638366 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -472.454727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.454727 (E_RNA) where: Base-Base interactions energy: -302.815 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.283 local terms energy: -169.356132 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -400.488378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.488378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.488378 (E_RNA) where: Base-Base interactions energy: -252.798 where: short stacking energy: -111.200 Base-Backbone interact. energy: 0.061 local terms energy: -147.750940 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -20.559 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -716.038429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.038429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.038429 (E_RNA) where: Base-Base interactions energy: -478.292 where: short stacking energy: -224.481 Base-Backbone interact. energy: -0.024 local terms energy: -237.722332 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -704.390725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.390725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.390725 (E_RNA) where: Base-Base interactions energy: -480.677 where: short stacking energy: -223.262 Base-Backbone interact. energy: -0.413 local terms energy: -223.300921 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -698.461339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.461339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.461339 (E_RNA) where: Base-Base interactions energy: -475.340 where: short stacking energy: -216.887 Base-Backbone interact. energy: -0.157 local terms energy: -222.963851 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -652.424803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.424803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.424803 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -193.225 Base-Backbone interact. energy: -0.037 local terms energy: -209.839296 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -52.257 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -683.136669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.136669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.136669 (E_RNA) where: Base-Base interactions energy: -461.249 where: short stacking energy: -212.393 Base-Backbone interact. energy: 1.424 local terms energy: -223.311671 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -64.477 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -550.487183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.487183 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.582 local terms energy: -166.719254 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -41.309 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: 216 Temperature: 1.200000 Total energy: -513.919706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.919706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.919706 (E_RNA) where: Base-Base interactions energy: -354.440 where: short stacking energy: -150.190 Base-Backbone interact. energy: 0.320 local terms energy: -159.799791 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -495.320107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.320107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.320107 (E_RNA) where: Base-Base interactions energy: -333.472 where: short stacking energy: -145.427 Base-Backbone interact. energy: 1.820 local terms energy: -163.668031 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -426.249467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.249467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.249467 (E_RNA) where: Base-Base interactions energy: -263.335 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.571 local terms energy: -162.343481 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -27.775 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -447.337792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.337792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337792 (E_RNA) where: Base-Base interactions energy: -297.850 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.866 local terms energy: -148.621112 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -726.679114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.679114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.679114 (E_RNA) where: Base-Base interactions energy: -490.578 where: short stacking energy: -241.921 Base-Backbone interact. energy: -0.049 local terms energy: -236.052304 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -69.348 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: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -709.920174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.920174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.920174 (E_RNA) where: Base-Base interactions energy: -488.584 where: short stacking energy: -229.307 Base-Backbone interact. energy: -0.248 local terms energy: -221.087381 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -65.066 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -705.665775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.665775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.665775 (E_RNA) where: Base-Base interactions energy: -470.883 where: short stacking energy: -234.602 Base-Backbone interact. energy: -0.665 local terms energy: -234.117890 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -688.088778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.088778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.088778 (E_RNA) where: Base-Base interactions energy: -474.828 where: short stacking energy: -222.273 Base-Backbone interact. energy: -0.656 local terms energy: -212.605393 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -62.748 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -646.557390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.557390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.557390 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -193.601 Base-Backbone interact. energy: -0.100 local terms energy: -200.314044 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -53.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -522.548366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.548366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.548366 (E_RNA) where: Base-Base interactions energy: -342.431 where: short stacking energy: -143.100 Base-Backbone interact. energy: 1.174 local terms energy: -181.291206 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -510.868143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.868143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868143 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.345 local terms energy: -159.107712 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -431.694945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.694945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.694945 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.718 local terms energy: -166.119096 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -28.385 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -472.205961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205961 (E_RNA) where: Base-Base interactions energy: -303.877 where: short stacking energy: -124.503 Base-Backbone interact. energy: 0.485 local terms energy: -168.814387 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -459.142432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.142432 (E_RNA) where: Base-Base interactions energy: -307.274 where: short stacking energy: -123.885 Base-Backbone interact. energy: 0.486 local terms energy: -152.353899 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -721.585938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.585938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.585938 (E_RNA) where: Base-Base interactions energy: -488.320 where: short stacking energy: -221.608 Base-Backbone interact. energy: -1.305 local terms energy: -231.961641 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -64.589 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -710.314966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.314966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.314966 (E_RNA) where: Base-Base interactions energy: -485.638 where: short stacking energy: -239.260 Base-Backbone interact. energy: -0.319 local terms energy: -224.358187 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -687.846643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.846643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.846643 (E_RNA) where: Base-Base interactions energy: -472.108 where: short stacking energy: -208.531 Base-Backbone interact. energy: -0.167 local terms energy: -215.571269 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -64.077 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -695.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.639310 (E_RNA) where: Base-Base interactions energy: -487.799 where: short stacking energy: -232.657 Base-Backbone interact. energy: -0.032 local terms energy: -207.808708 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -67.883 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -617.941385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.941385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.941385 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -195.834 Base-Backbone interact. energy: -1.157 local terms energy: -191.513093 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -523.091263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.091263 (E_RNA) where: Base-Base interactions energy: -373.188 where: short stacking energy: -166.726 Base-Backbone interact. energy: -1.365 local terms energy: -148.538533 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -506.628321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.628321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.628321 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -151.166 Base-Backbone interact. energy: 0.587 local terms energy: -171.756710 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -40.770 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -433.717337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.717337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.717337 (E_RNA) where: Base-Base interactions energy: -272.901 where: short stacking energy: -128.312 Base-Backbone interact. energy: -1.064 local terms energy: -159.752055 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -474.283510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.283510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.283510 (E_RNA) where: Base-Base interactions energy: -325.223 where: short stacking energy: -138.985 Base-Backbone interact. energy: 0.596 local terms energy: -149.655880 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -424.030146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.030146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.030146 (E_RNA) where: Base-Base interactions energy: -277.879 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.474 local terms energy: -145.676913 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -24.078 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -729.403020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.403020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.403020 (E_RNA) where: Base-Base interactions energy: -496.690 where: short stacking energy: -233.703 Base-Backbone interact. energy: -0.272 local terms energy: -232.441167 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -709.439494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.439494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.439494 (E_RNA) where: Base-Base interactions energy: -489.999 where: short stacking energy: -219.188 Base-Backbone interact. energy: -0.730 local terms energy: -218.710966 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -61.650 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -708.721856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.721856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.721856 (E_RNA) where: Base-Base interactions energy: -482.218 where: short stacking energy: -226.518 Base-Backbone interact. energy: -0.168 local terms energy: -226.335296 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -681.896146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.896146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.896146 (E_RNA) where: Base-Base interactions energy: -469.716 where: short stacking energy: -195.453 Base-Backbone interact. energy: -0.810 local terms energy: -211.369898 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -59.578 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -631.336591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.336591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.336591 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -197.600 Base-Backbone interact. energy: -0.681 local terms energy: -194.370988 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -529.297721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.297721 (E_RNA) where: Base-Base interactions energy: -345.117 where: short stacking energy: -157.884 Base-Backbone interact. energy: -1.225 local terms energy: -182.955946 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -502.845686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.845686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845686 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -155.690 Base-Backbone interact. energy: -1.039 local terms energy: -162.045365 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -34.302 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -510.021249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.021249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021249 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.666 local terms energy: -175.462889 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -40.247 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -437.564730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.564730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.564730 (E_RNA) where: Base-Base interactions energy: -293.802 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.873 local terms energy: -142.889673 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -439.525993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.525993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.525993 (E_RNA) where: Base-Base interactions energy: -275.317 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.069 local terms energy: -164.140452 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -31.808 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -707.515357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.515357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.515357 (E_RNA) where: Base-Base interactions energy: -476.894 where: short stacking energy: -220.119 Base-Backbone interact. energy: -0.958 local terms energy: -229.663228 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -706.962324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.962324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.962324 (E_RNA) where: Base-Base interactions energy: -490.391 where: short stacking energy: -219.621 Base-Backbone interact. energy: -0.095 local terms energy: -216.476331 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -705.137330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.137330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.137330 (E_RNA) where: Base-Base interactions energy: -476.416 where: short stacking energy: -226.833 Base-Backbone interact. energy: -0.451 local terms energy: -228.270351 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -61.266 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -689.630744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.630744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.630744 (E_RNA) where: Base-Base interactions energy: -464.803 where: short stacking energy: -210.691 Base-Backbone interact. energy: -0.300 local terms energy: -224.527721 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -31.197 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -643.867460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.867460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.867460 (E_RNA) where: Base-Base interactions energy: -454.882 where: short stacking energy: -194.364 Base-Backbone interact. energy: 0.101 local terms energy: -189.086525 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -530.658354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.658354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658354 (E_RNA) where: Base-Base interactions energy: -338.301 where: short stacking energy: -154.741 Base-Backbone interact. energy: -1.208 local terms energy: -191.149779 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -44.632 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -522.675360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.675360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.675360 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -159.577 Base-Backbone interact. energy: 1.248 local terms energy: -168.830646 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -492.271989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271989 (E_RNA) where: Base-Base interactions energy: -309.226 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.082 local terms energy: -182.963409 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -421.744657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.744657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.744657 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -117.593 Base-Backbone interact. energy: -0.928 local terms energy: -147.560023 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -26.161 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -426.679717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.679717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.679717 (E_RNA) where: Base-Base interactions energy: -284.744 where: short stacking energy: -122.973 Base-Backbone interact. energy: -0.485 local terms energy: -141.450873 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -24.523 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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -713.031457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.031457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.031457 (E_RNA) where: Base-Base interactions energy: -480.973 where: short stacking energy: -220.072 Base-Backbone interact. energy: -0.720 local terms energy: -231.338167 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -63.970 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -711.311149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.311149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.311149 (E_RNA) where: Base-Base interactions energy: -487.809 where: short stacking energy: -224.369 Base-Backbone interact. energy: -0.013 local terms energy: -223.489638 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -698.203662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.203662 (E_RNA) where: Base-Base interactions energy: -484.011 where: short stacking energy: -223.202 Base-Backbone interact. energy: -0.256 local terms energy: -213.936652 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -62.333 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -687.831673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.831673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.831673 (E_RNA) where: Base-Base interactions energy: -469.795 where: short stacking energy: -215.435 Base-Backbone interact. energy: -0.143 local terms energy: -217.893371 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -649.118705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.118705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.118705 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -195.031 Base-Backbone interact. energy: -0.815 local terms energy: -217.516719 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -53.758 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -541.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117697 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -161.351 Base-Backbone interact. energy: 1.933 local terms energy: -182.665072 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -518.544587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.544587 (E_RNA) where: Base-Base interactions energy: -350.387 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.478 local terms energy: -167.680132 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -491.836332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.836332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836332 (E_RNA) where: Base-Base interactions energy: -330.741 where: short stacking energy: -137.837 Base-Backbone interact. energy: 0.355 local terms energy: -161.450095 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -421.426978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.426978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.426978 (E_RNA) where: Base-Base interactions energy: -270.367 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.365 local terms energy: -150.694758 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -445.238135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.238135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.238135 (E_RNA) where: Base-Base interactions energy: -297.369 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.421 local terms energy: -147.448599 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -14.976 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -714.830675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.830675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.830675 (E_RNA) where: Base-Base interactions energy: -487.462 where: short stacking energy: -227.716 Base-Backbone interact. energy: -0.233 local terms energy: -227.135645 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -709.705110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.705110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.705110 (E_RNA) where: Base-Base interactions energy: -498.158 where: short stacking energy: -231.797 Base-Backbone interact. energy: -0.208 local terms energy: -211.339307 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -702.135639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.135639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.135639 (E_RNA) where: Base-Base interactions energy: -485.349 where: short stacking energy: -217.400 Base-Backbone interact. energy: -1.144 local terms energy: -215.642276 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -692.130979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.130979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.130979 (E_RNA) where: Base-Base interactions energy: -490.583 where: short stacking energy: -227.700 Base-Backbone interact. energy: -0.489 local terms energy: -201.058683 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -60.681 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -637.513118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.513118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.513118 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -195.085 Base-Backbone interact. energy: -1.680 local terms energy: -203.091461 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -530.735906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.735906 (E_RNA) where: Base-Base interactions energy: -338.935 where: short stacking energy: -145.339 Base-Backbone interact. energy: -1.941 local terms energy: -189.860262 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -525.860045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860045 (E_RNA) where: Base-Base interactions energy: -355.269 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.508 local terms energy: -170.083544 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.968 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -475.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.885484 (E_RNA) where: Base-Base interactions energy: -312.481 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.421 local terms energy: -162.983492 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -27.727 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -426.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257354 (E_RNA) where: Base-Base interactions energy: -275.915 where: short stacking energy: -137.104 Base-Backbone interact. energy: 1.294 local terms energy: -151.636390 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -38.612 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -408.863964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.863964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.863964 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -109.271 Base-Backbone interact. energy: 1.173 local terms energy: -154.935825 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -715.812196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.812196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.812196 (E_RNA) where: Base-Base interactions energy: -480.560 where: short stacking energy: -222.083 Base-Backbone interact. energy: -0.794 local terms energy: -234.458322 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -716.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.822120 (E_RNA) where: Base-Base interactions energy: -489.666 where: short stacking energy: -228.820 Base-Backbone interact. energy: 0.403 local terms energy: -227.558523 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -65.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -691.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.325170 (E_RNA) where: Base-Base interactions energy: -478.886 where: short stacking energy: -220.211 Base-Backbone interact. energy: -0.447 local terms energy: -211.992087 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -698.705103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.705103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.705103 (E_RNA) where: Base-Base interactions energy: -467.342 where: short stacking energy: -225.519 Base-Backbone interact. energy: 1.046 local terms energy: -232.408609 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -644.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.245771 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -199.172 Base-Backbone interact. energy: -0.089 local terms energy: -199.337024 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -542.615734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615734 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -169.023 Base-Backbone interact. energy: -3.172 local terms energy: -184.064624 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -46.383 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -514.879058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879058 (E_RNA) where: Base-Base interactions energy: -342.035 where: short stacking energy: -156.624 Base-Backbone interact. energy: 0.014 local terms energy: -172.858052 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -29.989 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -455.660508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.660508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.660508 (E_RNA) where: Base-Base interactions energy: -292.668 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.369 local terms energy: -162.624070 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -34.842 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -489.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.786510 (E_RNA) where: Base-Base interactions energy: -335.965 where: short stacking energy: -148.348 Base-Backbone interact. energy: -1.070 local terms energy: -152.751848 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -34.141 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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -427.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.275345 (E_RNA) where: Base-Base interactions energy: -284.925 where: short stacking energy: -134.195 Base-Backbone interact. energy: -1.290 local terms energy: -141.061062 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -737.586840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.586840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.586840 (E_RNA) where: Base-Base interactions energy: -498.546 where: short stacking energy: -239.013 Base-Backbone interact. energy: -0.934 local terms energy: -238.107566 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -711.853552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.853552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.853552 (E_RNA) where: Base-Base interactions energy: -485.307 where: short stacking energy: -223.958 Base-Backbone interact. energy: -0.076 local terms energy: -226.470906 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -699.941195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.941195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.941195 (E_RNA) where: Base-Base interactions energy: -491.683 where: short stacking energy: -226.690 Base-Backbone interact. energy: 1.875 local terms energy: -210.133029 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -28.225 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -684.089125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.089125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.089125 (E_RNA) where: Base-Base interactions energy: -470.998 where: short stacking energy: -209.470 Base-Backbone interact. energy: -0.447 local terms energy: -212.644824 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -632.499665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.499665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.499665 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -185.138 Base-Backbone interact. energy: -0.744 local terms energy: -206.726164 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -51.810 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -520.181430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.181430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.181430 (E_RNA) where: Base-Base interactions energy: -341.938 where: short stacking energy: -161.032 Base-Backbone interact. energy: 1.300 local terms energy: -179.543195 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -500.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.852005 (E_RNA) where: Base-Base interactions energy: -334.805 where: short stacking energy: -149.009 Base-Backbone interact. energy: -1.166 local terms energy: -164.880080 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -416.190474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190474 (E_RNA) where: Base-Base interactions energy: -252.627 where: short stacking energy: -122.878 Base-Backbone interact. energy: -0.051 local terms energy: -163.511725 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -37.208 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: 224 Temperature: 1.300000 Total energy: -487.993332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.993332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993332 (E_RNA) where: Base-Base interactions energy: -325.494 where: short stacking energy: -141.729 Base-Backbone interact. energy: 0.104 local terms energy: -162.604039 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -30.804 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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -405.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.677375 (E_RNA) where: Base-Base interactions energy: -249.204 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.193 local terms energy: -156.280657 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -732.242789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.242789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.242789 (E_RNA) where: Base-Base interactions energy: -509.085 where: short stacking energy: -231.998 Base-Backbone interact. energy: -0.192 local terms energy: -222.965515 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -64.097 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -715.158284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.158284 (E_RNA) where: Base-Base interactions energy: -495.990 where: short stacking energy: -225.834 Base-Backbone interact. energy: -0.406 local terms energy: -218.762224 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -700.008232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.008232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.008232 (E_RNA) where: Base-Base interactions energy: -476.204 where: short stacking energy: -229.743 Base-Backbone interact. energy: -0.385 local terms energy: -223.419369 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -689.007386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.007386 (E_RNA) where: Base-Base interactions energy: -475.609 where: short stacking energy: -220.211 Base-Backbone interact. energy: -0.203 local terms energy: -213.195399 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -613.658437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.658437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.658437 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.213 local terms energy: -185.527202 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -543.502741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502741 (E_RNA) where: Base-Base interactions energy: -358.358 where: short stacking energy: -171.522 Base-Backbone interact. energy: 0.736 local terms energy: -185.881340 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -515.313866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.313866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.313866 (E_RNA) where: Base-Base interactions energy: -340.271 where: short stacking energy: -152.202 Base-Backbone interact. energy: 0.049 local terms energy: -175.092457 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -37.142 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -499.975292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.975292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.975292 (E_RNA) where: Base-Base interactions energy: -340.909 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.944 local terms energy: -158.121823 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -34.051 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -427.853446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.853446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.853446 (E_RNA) where: Base-Base interactions energy: -280.179 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.940 local terms energy: -146.733987 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -26.099 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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -403.084701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.084701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.084701 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -118.330 Base-Backbone interact. energy: 0.810 local terms energy: -157.611999 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -29.241 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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -737.895788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.895788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.895788 (E_RNA) where: Base-Base interactions energy: -508.799 where: short stacking energy: -231.305 Base-Backbone interact. energy: -0.416 local terms energy: -228.681154 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -67.486 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -727.911083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.911083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.911083 (E_RNA) where: Base-Base interactions energy: -490.408 where: short stacking energy: -225.328 Base-Backbone interact. energy: 0.209 local terms energy: -237.711522 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -70.260 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -701.935291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.935291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.935291 (E_RNA) where: Base-Base interactions energy: -483.658 where: short stacking energy: -223.680 Base-Backbone interact. energy: -1.898 local terms energy: -216.380026 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -31.030 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -691.121438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.121438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.121438 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -217.963 Base-Backbone interact. energy: -1.471 local terms energy: -221.845166 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -60.220 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -618.911285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.911285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.911285 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -196.109 Base-Backbone interact. energy: -0.525 local terms energy: -184.252313 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -25.995 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -529.926286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.926286 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.952 local terms energy: -182.222154 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -513.491255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.491255 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.150 local terms energy: -177.597933 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -486.481270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.481270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.481270 (E_RNA) where: Base-Base interactions energy: -323.287 where: short stacking energy: -151.647 Base-Backbone interact. energy: -1.475 local terms energy: -161.719211 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -412.893516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.893516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.893516 (E_RNA) where: Base-Base interactions energy: -254.734 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.415 local terms energy: -157.744947 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -28.873 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -394.924659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.924659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924659 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -110.762 Base-Backbone interact. energy: -0.431 local terms energy: -152.832634 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -24.033 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -730.721734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.721734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.721734 (E_RNA) where: Base-Base interactions energy: -495.057 where: short stacking energy: -227.794 Base-Backbone interact. energy: -0.105 local terms energy: -235.559806 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -714.947092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.947092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.947092 (E_RNA) where: Base-Base interactions energy: -494.261 where: short stacking energy: -235.771 Base-Backbone interact. energy: -1.340 local terms energy: -219.346127 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -697.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.419501 (E_RNA) where: Base-Base interactions energy: -468.513 where: short stacking energy: -221.836 Base-Backbone interact. energy: 0.297 local terms energy: -229.203647 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -696.355628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.355628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.355628 (E_RNA) where: Base-Base interactions energy: -473.720 where: short stacking energy: -223.245 Base-Backbone interact. energy: -0.339 local terms energy: -222.296742 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -59.270 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -618.267288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.267288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.267288 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.490 local terms energy: -193.309473 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -541.221231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221231 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -183.896 Base-Backbone interact. energy: 0.082 local terms energy: -165.609338 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -492.309315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.309315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309315 (E_RNA) where: Base-Base interactions energy: -320.784 where: short stacking energy: -149.658 Base-Backbone interact. energy: 1.112 local terms energy: -172.637870 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -27.028 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -478.957036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.957036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.957036 (E_RNA) where: Base-Base interactions energy: -315.807 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.932 local terms energy: -162.218582 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -26.567 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -435.486710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.486710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.486710 (E_RNA) where: Base-Base interactions energy: -262.624 where: short stacking energy: -122.865 Base-Backbone interact. energy: -0.311 local terms energy: -172.551324 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -414.646066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.646066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.646066 (E_RNA) where: Base-Base interactions energy: -258.644 where: short stacking energy: -141.480 Base-Backbone interact. energy: 2.666 local terms energy: -158.667672 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -32.571 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -737.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.663024 (E_RNA) where: Base-Base interactions energy: -505.044 where: short stacking energy: -239.224 Base-Backbone interact. energy: -0.529 local terms energy: -232.090187 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -69.954 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -713.553203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.553203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.553203 (E_RNA) where: Base-Base interactions energy: -485.924 where: short stacking energy: -216.696 Base-Backbone interact. energy: 0.256 local terms energy: -227.884758 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -62.150 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -714.408962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.408962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.408962 (E_RNA) where: Base-Base interactions energy: -494.209 where: short stacking energy: -220.629 Base-Backbone interact. energy: -1.420 local terms energy: -218.779838 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -683.599574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.599574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.599574 (E_RNA) where: Base-Base interactions energy: -467.734 where: short stacking energy: -214.115 Base-Backbone interact. energy: 0.392 local terms energy: -216.257753 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -596.443475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443475 (E_RNA) where: Base-Base interactions energy: -407.064 where: short stacking energy: -177.642 Base-Backbone interact. energy: -1.040 local terms energy: -188.339385 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -577.147661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147661 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -181.127 Base-Backbone interact. energy: -1.040 local terms energy: -205.028208 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -54.427 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -508.412029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.412029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.412029 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -153.049 Base-Backbone interact. energy: 0.518 local terms energy: -172.867425 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -30.321 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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -499.807863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.807863 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.320 local terms energy: -159.942967 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -36.616 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -391.229572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.229572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.229572 (E_RNA) where: Base-Base interactions energy: -253.760 where: short stacking energy: -106.055 Base-Backbone interact. energy: 0.035 local terms energy: -137.504140 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -418.464228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.464228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.464228 (E_RNA) where: Base-Base interactions energy: -270.823 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.425 local terms energy: -147.216304 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -27.833 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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -747.156168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.156168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.156168 (E_RNA) where: Base-Base interactions energy: -509.975 where: short stacking energy: -240.049 Base-Backbone interact. energy: -1.049 local terms energy: -236.132361 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -67.606 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: 229 Temperature: 0.950000 Total energy: -690.944660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.944660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.944660 (E_RNA) where: Base-Base interactions energy: -468.407 where: short stacking energy: -218.850 Base-Backbone interact. energy: -0.277 local terms energy: -222.260716 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -64.109 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -707.732583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.732583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.732583 (E_RNA) where: Base-Base interactions energy: -487.447 where: short stacking energy: -226.251 Base-Backbone interact. energy: -1.364 local terms energy: -218.921265 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -32.839 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -670.592531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.592531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.592531 (E_RNA) where: Base-Base interactions energy: -461.890 where: short stacking energy: -215.711 Base-Backbone interact. energy: -0.023 local terms energy: -208.679381 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -607.879722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.879722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.879722 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -189.774 Base-Backbone interact. energy: -1.183 local terms energy: -186.473718 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.317 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -532.332282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.332282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332282 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.345 local terms energy: -182.459522 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -41.958 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -548.727432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727432 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.433 local terms energy: -195.809886 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.325 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -487.599236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.599236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599236 (E_RNA) where: Base-Base interactions energy: -327.601 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.413 local terms energy: -159.585274 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -33.520 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -420.522005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.522005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.522005 (E_RNA) where: Base-Base interactions energy: -264.819 where: short stacking energy: -124.447 Base-Backbone interact. energy: 0.252 local terms energy: -155.955313 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -26.811 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -399.173082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.173082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173082 (E_RNA) where: Base-Base interactions energy: -249.717 where: short stacking energy: -112.848 Base-Backbone interact. energy: 0.403 local terms energy: -149.858246 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -724.898366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.898366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.898366 (E_RNA) where: Base-Base interactions energy: -484.375 where: short stacking energy: -223.442 Base-Backbone interact. energy: -0.355 local terms energy: -240.168156 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -703.871668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.871668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.871668 (E_RNA) where: Base-Base interactions energy: -484.823 where: short stacking energy: -231.360 Base-Backbone interact. energy: -0.157 local terms energy: -218.892090 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -61.828 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -697.065615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.065615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.065615 (E_RNA) where: Base-Base interactions energy: -485.895 where: short stacking energy: -223.867 Base-Backbone interact. energy: 0.516 local terms energy: -211.687059 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -669.436209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.436209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.436209 (E_RNA) where: Base-Base interactions energy: -460.968 where: short stacking energy: -203.507 Base-Backbone interact. energy: -0.183 local terms energy: -208.285427 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -604.724582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724582 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -189.732 Base-Backbone interact. energy: 0.816 local terms energy: -184.403288 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -520.207398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.207398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.207398 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.031 local terms energy: -183.174689 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -30.094 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -519.874457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.874457 (E_RNA) where: Base-Base interactions energy: -331.509 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.290 local terms energy: -188.075533 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -43.433 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: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -509.385057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.385057 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.583 local terms energy: -165.227385 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -38.997 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -425.092151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.092151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.092151 (E_RNA) where: Base-Base interactions energy: -281.851 where: short stacking energy: -128.143 Base-Backbone interact. energy: 0.366 local terms energy: -143.606565 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -389.923793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923793 (E_RNA) where: Base-Base interactions energy: -244.874 where: short stacking energy: -114.532 Base-Backbone interact. energy: -2.582 local terms energy: -142.467444 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -20.831 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -730.051546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.051546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.051546 (E_RNA) where: Base-Base interactions energy: -507.503 where: short stacking energy: -239.500 Base-Backbone interact. energy: -0.838 local terms energy: -221.710582 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -32.840 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -725.400235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.400235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.400235 (E_RNA) where: Base-Base interactions energy: -487.851 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.349 local terms energy: -237.201123 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -72.471 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: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -708.431665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.431665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.431665 (E_RNA) where: Base-Base interactions energy: -480.699 where: short stacking energy: -222.169 Base-Backbone interact. energy: 0.512 local terms energy: -228.245509 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -657.604924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.604924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.604924 (E_RNA) where: Base-Base interactions energy: -456.240 where: short stacking energy: -199.407 Base-Backbone interact. energy: -1.018 local terms energy: -200.347260 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -55.072 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -605.160061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.160061 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.536 local terms energy: -186.528868 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -42.810 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -546.464979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464979 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -154.972 Base-Backbone interact. energy: -1.945 local terms energy: -203.914213 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -529.852347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852347 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.928 local terms energy: -183.124589 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -501.050700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.050700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.050700 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -140.663 Base-Backbone interact. energy: -1.049 local terms energy: -169.238162 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -416.554136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.554136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.554136 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.683 local terms energy: -153.393650 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -430.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.668528 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -129.563 Base-Backbone interact. energy: 1.514 local terms energy: -151.705318 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -39.214 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: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -738.229842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.229842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.229842 (E_RNA) where: Base-Base interactions energy: -500.755 where: short stacking energy: -239.684 Base-Backbone interact. energy: -1.654 local terms energy: -235.821117 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -68.742 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -730.103136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.103136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.103136 (E_RNA) where: Base-Base interactions energy: -505.441 where: short stacking energy: -231.449 Base-Backbone interact. energy: -0.077 local terms energy: -224.585015 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -31.900 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -664.499841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.499841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.499841 (E_RNA) where: Base-Base interactions energy: -461.648 where: short stacking energy: -195.963 Base-Backbone interact. energy: -0.125 local terms energy: -202.726770 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -676.180076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.180076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.180076 (E_RNA) where: Base-Base interactions energy: -467.526 where: short stacking energy: -220.949 Base-Backbone interact. energy: -1.321 local terms energy: -207.332890 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -620.008836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.008836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.008836 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -192.503 Base-Backbone interact. energy: -0.031 local terms energy: -188.527845 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -45.426 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -554.691257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.691257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691257 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -164.238 Base-Backbone interact. energy: 0.209 local terms energy: -188.092719 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -47.740 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -509.108147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.108147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.108147 (E_RNA) where: Base-Base interactions energy: -335.691 where: short stacking energy: -144.759 Base-Backbone interact. energy: -1.060 local terms energy: -172.357612 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -491.289560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.289560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.289560 (E_RNA) where: Base-Base interactions energy: -330.959 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.620 local terms energy: -159.709799 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -425.663629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.663629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.663629 (E_RNA) where: Base-Base interactions energy: -271.456 where: short stacking energy: -116.385 Base-Backbone interact. energy: -1.061 local terms energy: -153.146154 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -374.606034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606034 (E_RNA) where: Base-Base interactions energy: -247.295 where: short stacking energy: -111.318 Base-Backbone interact. energy: 2.213 local terms energy: -129.524139 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -734.111616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.111616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.111616 (E_RNA) where: Base-Base interactions energy: -496.166 where: short stacking energy: -235.104 Base-Backbone interact. energy: -0.001 local terms energy: -237.944751 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -716.992329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.992329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.992329 (E_RNA) where: Base-Base interactions energy: -481.700 where: short stacking energy: -232.260 Base-Backbone interact. energy: -0.626 local terms energy: -234.665981 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -664.883286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.883286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.883286 (E_RNA) where: Base-Base interactions energy: -459.426 where: short stacking energy: -204.884 Base-Backbone interact. energy: -0.170 local terms energy: -205.287415 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -669.091486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.091486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.091486 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -198.143 Base-Backbone interact. energy: -0.387 local terms energy: -227.075194 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -617.311619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.311619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.311619 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -185.756 Base-Backbone interact. energy: 1.039 local terms energy: -199.673040 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -48.303 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -550.016597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.016597 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.944 local terms energy: -192.735999 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -519.147753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147753 (E_RNA) where: Base-Base interactions energy: -336.920 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.210 local terms energy: -182.017559 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -34.995 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -505.108656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108656 (E_RNA) where: Base-Base interactions energy: -330.493 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.387 local terms energy: -174.229450 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.036 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: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -425.511995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.511995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.511995 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -118.458 Base-Backbone interact. energy: -0.433 local terms energy: -164.136974 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -407.171619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.171619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.171619 (E_RNA) where: Base-Base interactions energy: -253.694 where: short stacking energy: -109.519 Base-Backbone interact. energy: -0.373 local terms energy: -153.105179 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -23.953 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -732.071970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.071970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.071970 (E_RNA) where: Base-Base interactions energy: -505.403 where: short stacking energy: -234.664 Base-Backbone interact. energy: -0.008 local terms energy: -226.660869 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -67.847 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -709.777946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.777946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.777946 (E_RNA) where: Base-Base interactions energy: -486.522 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.961 local terms energy: -222.295138 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -34.339 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: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -693.388507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.388507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.388507 (E_RNA) where: Base-Base interactions energy: -483.684 where: short stacking energy: -226.740 Base-Backbone interact. energy: -0.055 local terms energy: -209.650113 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -665.135653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.135653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.135653 (E_RNA) where: Base-Base interactions energy: -451.277 where: short stacking energy: -215.526 Base-Backbone interact. energy: -0.499 local terms energy: -213.360152 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -62.472 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: 234 Temperature: 1.100000 Total energy: -619.991103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.991103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991103 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -200.346 Base-Backbone interact. energy: -1.130 local terms energy: -190.626534 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -540.345038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345038 (E_RNA) where: Base-Base interactions energy: -362.704 where: short stacking energy: -167.384 Base-Backbone interact. energy: 2.373 local terms energy: -180.013735 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -37.269 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -541.992539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.992539 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.372 local terms energy: -188.670298 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -37.161 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -487.177640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.177640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.177640 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.503 local terms energy: -162.723324 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -34.607 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -435.030487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.030487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.030487 (E_RNA) where: Base-Base interactions energy: -275.983 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.153 local terms energy: -158.894568 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -29.909 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -402.009168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.009168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.009168 (E_RNA) where: Base-Base interactions energy: -257.564 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.367 local terms energy: -144.077901 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -746.640342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.640342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.640342 (E_RNA) where: Base-Base interactions energy: -504.703 where: short stacking energy: -241.578 Base-Backbone interact. energy: -0.328 local terms energy: -241.609597 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -71.174 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -710.600332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.600332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.600332 (E_RNA) where: Base-Base interactions energy: -492.054 where: short stacking energy: -227.472 Base-Backbone interact. energy: -0.610 local terms energy: -217.936979 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -698.135264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.135264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.135264 (E_RNA) where: Base-Base interactions energy: -480.497 where: short stacking energy: -217.364 Base-Backbone interact. energy: -0.499 local terms energy: -217.138951 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -703.929577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.929577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.929577 (E_RNA) where: Base-Base interactions energy: -483.376 where: short stacking energy: -226.158 Base-Backbone interact. energy: 1.526 local terms energy: -222.080056 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -634.541388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.541388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.541388 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -198.128 Base-Backbone interact. energy: -0.565 local terms energy: -189.332440 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -52.861 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -557.768550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.768550 (E_RNA) where: Base-Base interactions energy: -366.350 where: short stacking energy: -179.819 Base-Backbone interact. energy: -1.139 local terms energy: -190.279311 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -47.773 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -518.449504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.449504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449504 (E_RNA) where: Base-Base interactions energy: -343.927 where: short stacking energy: -146.503 Base-Backbone interact. energy: -1.824 local terms energy: -172.698666 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -29.124 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -499.231447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.231447 (E_RNA) where: Base-Base interactions energy: -321.158 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.587 local terms energy: -177.485845 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -426.742368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.742368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.742368 (E_RNA) where: Base-Base interactions energy: -278.557 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.236 local terms energy: -147.949614 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -402.973890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.973890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.973890 (E_RNA) where: Base-Base interactions energy: -258.051 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.185 local terms energy: -144.737714 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -24.686 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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -740.610639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.610639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.610639 (E_RNA) where: Base-Base interactions energy: -500.489 where: short stacking energy: -238.899 Base-Backbone interact. energy: -1.036 local terms energy: -239.086071 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -64.992 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -702.562138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.562138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.562138 (E_RNA) where: Base-Base interactions energy: -469.077 where: short stacking energy: -217.723 Base-Backbone interact. energy: -0.411 local terms energy: -233.074269 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -692.889274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.889274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.889274 (E_RNA) where: Base-Base interactions energy: -462.019 where: short stacking energy: -196.154 Base-Backbone interact. energy: -0.712 local terms energy: -230.158897 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -683.989611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.989611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.989611 (E_RNA) where: Base-Base interactions energy: -472.897 where: short stacking energy: -218.752 Base-Backbone interact. energy: 0.074 local terms energy: -211.166571 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -637.297314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.297314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.297314 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -189.251 Base-Backbone interact. energy: 0.909 local terms energy: -217.481123 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -51.319 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -552.795151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795151 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -180.370 Base-Backbone interact. energy: 0.729 local terms energy: -183.176148 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -542.244636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.244636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244636 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -141.575 Base-Backbone interact. energy: 1.119 local terms energy: -167.100649 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -511.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395820 (E_RNA) where: Base-Base interactions energy: -333.054 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.417 local terms energy: -177.924638 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -416.396936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.396936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.396936 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -129.800 Base-Backbone interact. energy: -1.349 local terms energy: -148.165677 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -30.386 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -411.670814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.670814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.670814 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -133.587 Base-Backbone interact. energy: 2.459 local terms energy: -155.329451 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -30.713 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: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -734.653039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.653039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.653039 (E_RNA) where: Base-Base interactions energy: -502.550 where: short stacking energy: -233.347 Base-Backbone interact. energy: -0.774 local terms energy: -231.328673 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -721.183522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.183522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.183522 (E_RNA) where: Base-Base interactions energy: -487.297 where: short stacking energy: -236.332 Base-Backbone interact. energy: -0.130 local terms energy: -233.756016 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -683.381171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.381171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.381171 (E_RNA) where: Base-Base interactions energy: -462.068 where: short stacking energy: -210.752 Base-Backbone interact. energy: -0.200 local terms energy: -221.113084 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -672.182907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.182907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.182907 (E_RNA) where: Base-Base interactions energy: -463.044 where: short stacking energy: -202.405 Base-Backbone interact. energy: -0.425 local terms energy: -208.713606 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -31.068 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -647.062784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.062784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.062784 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -197.397 Base-Backbone interact. energy: -0.554 local terms energy: -213.900096 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -53.876 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -547.725207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725207 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -157.851 Base-Backbone interact. energy: 3.152 local terms energy: -183.737382 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -535.421493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.421493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.421493 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.127 local terms energy: -192.422857 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -34.138 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -507.350990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.350990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350990 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -148.741 Base-Backbone interact. energy: -1.032 local terms energy: -168.559935 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -34.932 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -419.840706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.840706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.840706 (E_RNA) where: Base-Base interactions energy: -252.928 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.680 local terms energy: -166.232224 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -417.109906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.109906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.109906 (E_RNA) where: Base-Base interactions energy: -263.263 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.594 local terms energy: -153.253139 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -723.037923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.037923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.037923 (E_RNA) where: Base-Base interactions energy: -486.856 where: short stacking energy: -219.435 Base-Backbone interact. energy: -0.796 local terms energy: -235.386109 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -64.693 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -714.070249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.070249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.070249 (E_RNA) where: Base-Base interactions energy: -478.998 where: short stacking energy: -221.498 Base-Backbone interact. energy: -0.590 local terms energy: -234.482115 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -34.988 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -709.216814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.216814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.216814 (E_RNA) where: Base-Base interactions energy: -485.332 where: short stacking energy: -230.753 Base-Backbone interact. energy: -1.184 local terms energy: -222.700306 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -664.847871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.847871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.847871 (E_RNA) where: Base-Base interactions energy: -458.921 where: short stacking energy: -199.416 Base-Backbone interact. energy: -0.186 local terms energy: -205.740445 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -55.649 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -642.770637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.770637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.770637 (E_RNA) where: Base-Base interactions energy: -442.531 where: short stacking energy: -186.892 Base-Backbone interact. energy: 2.769 local terms energy: -203.009482 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -45.170 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -551.622365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622365 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.113 local terms energy: -173.327888 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -45.484 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: 238 Temperature: 1.200000 Total energy: -503.782281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.782281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.782281 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -153.989 Base-Backbone interact. energy: 2.136 local terms energy: -169.291517 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -32.692 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -497.451938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.451938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.451938 (E_RNA) where: Base-Base interactions energy: -335.263 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.436 local terms energy: -161.752572 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -32.218 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -426.220374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.220374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.220374 (E_RNA) where: Base-Base interactions energy: -269.695 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.669 local terms energy: -155.856521 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -411.212712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.212712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.212712 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.560 local terms energy: -149.561777 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -743.433820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.433820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.433820 (E_RNA) where: Base-Base interactions energy: -511.825 where: short stacking energy: -242.442 Base-Backbone interact. energy: -0.608 local terms energy: -231.000937 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -720.301434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.301434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.301434 (E_RNA) where: Base-Base interactions energy: -485.038 where: short stacking energy: -244.219 Base-Backbone interact. energy: -0.174 local terms energy: -235.089476 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -71.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -706.608334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.608334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.608334 (E_RNA) where: Base-Base interactions energy: -481.484 where: short stacking energy: -224.436 Base-Backbone interact. energy: -0.057 local terms energy: -225.067253 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -672.751615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.751615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.751615 (E_RNA) where: Base-Base interactions energy: -464.257 where: short stacking energy: -213.162 Base-Backbone interact. energy: -0.214 local terms energy: -208.280586 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -61.590 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -628.621468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.621468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.621468 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -188.250 Base-Backbone interact. energy: -1.648 local terms energy: -199.571880 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -520.958965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.958965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.958965 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.636 local terms energy: -176.899268 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -29.161 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -503.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.748754 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -138.190 Base-Backbone interact. energy: 1.127 local terms energy: -173.699059 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -38.998 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -537.653905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653905 (E_RNA) where: Base-Base interactions energy: -367.360 where: short stacking energy: -152.406 Base-Backbone interact. energy: -1.226 local terms energy: -169.067743 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -441.354034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.354034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.354034 (E_RNA) where: Base-Base interactions energy: -286.201 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.957 local terms energy: -154.196458 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -20.081 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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -423.891638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.891638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.891638 (E_RNA) where: Base-Base interactions energy: -282.471 where: short stacking energy: -120.652 Base-Backbone interact. energy: 2.241 local terms energy: -143.662385 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -745.515294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.515294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.515294 (E_RNA) where: Base-Base interactions energy: -509.625 where: short stacking energy: -247.929 Base-Backbone interact. energy: -0.553 local terms energy: -235.338048 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -717.345302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.345302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.345302 (E_RNA) where: Base-Base interactions energy: -492.427 where: short stacking energy: -217.904 Base-Backbone interact. energy: -0.285 local terms energy: -224.632919 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -66.678 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -715.615469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.615469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.615469 (E_RNA) where: Base-Base interactions energy: -478.920 where: short stacking energy: -226.346 Base-Backbone interact. energy: -0.264 local terms energy: -236.431777 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -666.158292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.158292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.158292 (E_RNA) where: Base-Base interactions energy: -453.168 where: short stacking energy: -211.521 Base-Backbone interact. energy: 1.430 local terms energy: -214.420646 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -634.894220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.894220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.894220 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -209.366 Base-Backbone interact. energy: -0.915 local terms energy: -185.040666 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -64.165 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -523.641393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.641393 (E_RNA) where: Base-Base interactions energy: -330.287 where: short stacking energy: -141.446 Base-Backbone interact. energy: -1.169 local terms energy: -192.185472 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.870669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.870669 (E_RNA) where: Base-Base interactions energy: -359.871 where: short stacking energy: -159.688 Base-Backbone interact. energy: 1.900 local terms energy: -168.900106 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -520.083233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.083233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.083233 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -150.324 Base-Backbone interact. energy: -1.267 local terms energy: -178.973659 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -426.169416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.169416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.169416 (E_RNA) where: Base-Base interactions energy: -276.362 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.748 local terms energy: -149.058843 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -21.323 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -403.358388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.358388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358388 (E_RNA) where: Base-Base interactions energy: -246.799 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.435 local terms energy: -156.124231 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -732.890609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.890609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.890609 (E_RNA) where: Base-Base interactions energy: -502.907 where: short stacking energy: -240.618 Base-Backbone interact. energy: -0.064 local terms energy: -229.919279 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -699.977313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.977313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.977313 (E_RNA) where: Base-Base interactions energy: -487.116 where: short stacking energy: -223.610 Base-Backbone interact. energy: -0.342 local terms energy: -212.519179 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -711.212695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.212695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.212695 (E_RNA) where: Base-Base interactions energy: -484.196 where: short stacking energy: -218.842 Base-Backbone interact. energy: -1.862 local terms energy: -225.154740 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -64.680 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -682.373729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.373729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.373729 (E_RNA) where: Base-Base interactions energy: -476.691 where: short stacking energy: -226.740 Base-Backbone interact. energy: 0.442 local terms energy: -206.125439 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -67.396 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -582.232797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232797 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.098 local terms energy: -184.859266 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -29.280 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -531.087668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.087668 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.650 local terms energy: -197.792010 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -40.038 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -496.620101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.620101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620101 (E_RNA) where: Base-Base interactions energy: -338.455 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.724 local terms energy: -157.440745 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -26.012 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -508.906486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.906486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.906486 (E_RNA) where: Base-Base interactions energy: -343.663 where: short stacking energy: -140.792 Base-Backbone interact. energy: -0.912 local terms energy: -164.331452 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.451 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -446.579677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.579677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.579677 (E_RNA) where: Base-Base interactions energy: -288.344 where: short stacking energy: -138.370 Base-Backbone interact. energy: 1.638 local terms energy: -159.873091 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -396.864093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.864093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.864093 (E_RNA) where: Base-Base interactions energy: -256.672 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.428 local terms energy: -139.764913 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -734.852109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.852109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.852109 (E_RNA) where: Base-Base interactions energy: -498.666 where: short stacking energy: -240.647 Base-Backbone interact. energy: -0.535 local terms energy: -235.651063 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -65.792 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -717.214741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.214741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.214741 (E_RNA) where: Base-Base interactions energy: -485.008 where: short stacking energy: -215.647 Base-Backbone interact. energy: -0.049 local terms energy: -232.156926 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -692.796186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.796186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.796186 (E_RNA) where: Base-Base interactions energy: -469.396 where: short stacking energy: -205.590 Base-Backbone interact. energy: -0.210 local terms energy: -223.190303 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -62.168 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -683.333543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.333543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.333543 (E_RNA) where: Base-Base interactions energy: -460.908 where: short stacking energy: -217.679 Base-Backbone interact. energy: -0.391 local terms energy: -222.034029 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -559.388047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388047 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -168.177 Base-Backbone interact. energy: 0.383 local terms energy: -180.796796 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -562.411175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411175 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.479 local terms energy: -182.357417 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -522.217833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217833 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -148.351 Base-Backbone interact. energy: 0.157 local terms energy: -152.121447 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -26.289 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -524.839256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.839256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839256 (E_RNA) where: Base-Base interactions energy: -347.596 where: short stacking energy: -158.984 Base-Backbone interact. energy: 0.192 local terms energy: -177.435546 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -43.050 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -440.695084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.695084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.695084 (E_RNA) where: Base-Base interactions energy: -277.745 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.693 local terms energy: -162.257334 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -29.018 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -426.414637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.414637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.414637 (E_RNA) where: Base-Base interactions energy: -273.758 where: short stacking energy: -115.934 Base-Backbone interact. energy: 1.002 local terms energy: -153.658749 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -734.361409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.361409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.361409 (E_RNA) where: Base-Base interactions energy: -510.952 where: short stacking energy: -243.934 Base-Backbone interact. energy: -0.006 local terms energy: -223.403405 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -703.348980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.348980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.348980 (E_RNA) where: Base-Base interactions energy: -482.852 where: short stacking energy: -218.047 Base-Backbone interact. energy: -0.466 local terms energy: -220.031263 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -61.688 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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -702.140866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.140866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.140866 (E_RNA) where: Base-Base interactions energy: -480.178 where: short stacking energy: -231.768 Base-Backbone interact. energy: -0.217 local terms energy: -221.746019 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -664.730181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.730181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.730181 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -219.685 Base-Backbone interact. energy: -0.425 local terms energy: -209.345951 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -576.866389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866389 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.652 local terms energy: -190.048778 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -39.531 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: 243 Temperature: 1.150000 Total energy: -532.262858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.262858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.262858 (E_RNA) where: Base-Base interactions energy: -352.850 where: short stacking energy: -155.306 Base-Backbone interact. energy: -2.493 local terms energy: -176.919208 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -537.707900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707900 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.660 local terms energy: -185.632163 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -44.343 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: 243 Temperature: 1.250000 Total energy: -496.166691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.166691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.166691 (E_RNA) where: Base-Base interactions energy: -331.789 where: short stacking energy: -131.153 Base-Backbone interact. energy: 0.147 local terms energy: -164.525112 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -475.077570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.077570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.077570 (E_RNA) where: Base-Base interactions energy: -317.259 where: short stacking energy: -143.006 Base-Backbone interact. energy: 1.023 local terms energy: -158.842199 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -38.681 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -409.223681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.223681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.223681 (E_RNA) where: Base-Base interactions energy: -274.925 where: short stacking energy: -120.875 Base-Backbone interact. energy: -1.149 local terms energy: -133.149957 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -18.916 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: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -727.913351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.913351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.913351 (E_RNA) where: Base-Base interactions energy: -493.587 where: short stacking energy: -227.035 Base-Backbone interact. energy: -0.806 local terms energy: -233.519872 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -720.043068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.043068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.043068 (E_RNA) where: Base-Base interactions energy: -493.600 where: short stacking energy: -228.150 Base-Backbone interact. energy: -0.218 local terms energy: -226.224840 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -35.278 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: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -676.406484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.406484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.406484 (E_RNA) where: Base-Base interactions energy: -459.562 where: short stacking energy: -209.593 Base-Backbone interact. energy: -0.766 local terms energy: -216.078581 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -55.321 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -686.378016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.378016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.378016 (E_RNA) where: Base-Base interactions energy: -462.949 where: short stacking energy: -213.265 Base-Backbone interact. energy: -0.394 local terms energy: -223.035227 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -566.692488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692488 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -178.785 Base-Backbone interact. energy: -1.021 local terms energy: -174.557309 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.861 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -557.269561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.269561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269561 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -159.588 Base-Backbone interact. energy: 0.363 local terms energy: -187.423402 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -517.945768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.945768 (E_RNA) where: Base-Base interactions energy: -346.541 where: short stacking energy: -153.958 Base-Backbone interact. energy: 0.401 local terms energy: -171.805692 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -44.177 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -497.132088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.132088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132088 (E_RNA) where: Base-Base interactions energy: -340.203 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.795 local terms energy: -156.134650 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -487.549358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.549358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.549358 (E_RNA) where: Base-Base interactions energy: -323.575 where: short stacking energy: -133.848 Base-Backbone interact. energy: 2.014 local terms energy: -165.988649 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -27.773 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: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -432.902029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.902029 (E_RNA) where: Base-Base interactions energy: -274.580 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.084 local terms energy: -158.238129 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -25.161 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -725.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.043545 (E_RNA) where: Base-Base interactions energy: -494.863 where: short stacking energy: -234.693 Base-Backbone interact. energy: 0.984 local terms energy: -231.164763 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -705.062784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.062784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.062784 (E_RNA) where: Base-Base interactions energy: -478.566 where: short stacking energy: -212.841 Base-Backbone interact. energy: 0.777 local terms energy: -227.273034 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -65.108 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -663.423086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.423086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.423086 (E_RNA) where: Base-Base interactions energy: -456.455 where: short stacking energy: -205.798 Base-Backbone interact. energy: -0.181 local terms energy: -206.787436 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -55.754 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -679.500003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.500003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.500003 (E_RNA) where: Base-Base interactions energy: -463.128 where: short stacking energy: -219.104 Base-Backbone interact. energy: -0.663 local terms energy: -215.708700 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -63.762 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: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -558.544472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544472 (E_RNA) where: Base-Base interactions energy: -369.168 where: short stacking energy: -186.235 Base-Backbone interact. energy: 0.769 local terms energy: -190.145387 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -532.200692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.200692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.200692 (E_RNA) where: Base-Base interactions energy: -356.747 where: short stacking energy: -162.353 Base-Backbone interact. energy: -1.429 local terms energy: -174.024427 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -35.751 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -517.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.283006 (E_RNA) where: Base-Base interactions energy: -349.224 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.632 local terms energy: -167.427446 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -503.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134682 (E_RNA) where: Base-Base interactions energy: -332.796 where: short stacking energy: -147.910 Base-Backbone interact. energy: 0.068 local terms energy: -170.406297 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -496.217202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.217202 (E_RNA) where: Base-Base interactions energy: -321.669 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.390 local terms energy: -174.157572 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -412.645537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.645537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.645537 (E_RNA) where: Base-Base interactions energy: -268.014 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.626 local terms energy: -144.005890 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -26.849 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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -727.390907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.390907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.390907 (E_RNA) where: Base-Base interactions energy: -502.168 where: short stacking energy: -248.016 Base-Backbone interact. energy: -0.068 local terms energy: -225.154715 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -74.026 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: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -709.581452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.581452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.581452 (E_RNA) where: Base-Base interactions energy: -483.368 where: short stacking energy: -225.740 Base-Backbone interact. energy: -0.744 local terms energy: -225.469632 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -66.117 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -676.733340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.733340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.733340 (E_RNA) where: Base-Base interactions energy: -467.040 where: short stacking energy: -199.841 Base-Backbone interact. energy: -2.019 local terms energy: -207.674468 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -53.565 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: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -673.766476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.766476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.766476 (E_RNA) where: Base-Base interactions energy: -454.756 where: short stacking energy: -209.326 Base-Backbone interact. energy: -0.190 local terms energy: -218.820240 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -546.850450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.850450 (E_RNA) where: Base-Base interactions energy: -364.359 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.315 local terms energy: -182.175691 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -544.601217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.601217 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -159.126 Base-Backbone interact. energy: 0.007 local terms energy: -168.036636 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -525.668421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.668421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.668421 (E_RNA) where: Base-Base interactions energy: -345.719 where: short stacking energy: -155.805 Base-Backbone interact. energy: 0.324 local terms energy: -180.273049 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -487.675611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.675611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.675611 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.479 local terms energy: -154.390267 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -494.517149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.517149 (E_RNA) where: Base-Base interactions energy: -333.606 where: short stacking energy: -157.235 Base-Backbone interact. energy: 1.383 local terms energy: -162.293680 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -34.247 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -438.601705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.601705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601705 (E_RNA) where: Base-Base interactions energy: -273.102 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.605 local terms energy: -164.894806 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -31.485 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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -738.238669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.238669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.238669 (E_RNA) where: Base-Base interactions energy: -502.630 where: short stacking energy: -241.523 Base-Backbone interact. energy: -0.074 local terms energy: -235.534962 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -708.318997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.318997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.318997 (E_RNA) where: Base-Base interactions energy: -480.309 where: short stacking energy: -232.052 Base-Backbone interact. energy: -0.284 local terms energy: -227.725384 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -65.797 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -686.305576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.305576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.305576 (E_RNA) where: Base-Base interactions energy: -464.653 where: short stacking energy: -201.057 Base-Backbone interact. energy: -1.201 local terms energy: -220.452424 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -60.445 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -674.122173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.122173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.122173 (E_RNA) where: Base-Base interactions energy: -465.747 where: short stacking energy: -212.867 Base-Backbone interact. energy: 0.003 local terms energy: -208.377999 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -61.175 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -562.876821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876821 (E_RNA) where: Base-Base interactions energy: -376.019 where: short stacking energy: -172.721 Base-Backbone interact. energy: 0.532 local terms energy: -187.390118 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -543.185645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.185645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.185645 (E_RNA) where: Base-Base interactions energy: -370.887 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.910 local terms energy: -171.388064 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -29.443 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -502.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074318 (E_RNA) where: Base-Base interactions energy: -346.735 where: short stacking energy: -151.560 Base-Backbone interact. energy: 2.368 local terms energy: -157.707028 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -32.588 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -487.728610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.728610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.728610 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -130.834 Base-Backbone interact. energy: -1.163 local terms energy: -168.761886 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -475.972746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.972746 (E_RNA) where: Base-Base interactions energy: -324.844 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.181 local terms energy: -150.947531 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -29.095 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -415.363850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.363850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.363850 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.262 local terms energy: -151.047582 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -24.871 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -720.971799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.971799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.971799 (E_RNA) where: Base-Base interactions energy: -493.441 where: short stacking energy: -229.432 Base-Backbone interact. energy: -0.239 local terms energy: -227.292212 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -69.716 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -705.000135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.000135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.000135 (E_RNA) where: Base-Base interactions energy: -484.540 where: short stacking energy: -233.502 Base-Backbone interact. energy: -0.806 local terms energy: -219.653801 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -28.998 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -666.420922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.420922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.420922 (E_RNA) where: Base-Base interactions energy: -453.228 where: short stacking energy: -196.022 Base-Backbone interact. energy: -0.271 local terms energy: -212.921677 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -690.897445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.897445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.897445 (E_RNA) where: Base-Base interactions energy: -472.262 where: short stacking energy: -206.078 Base-Backbone interact. energy: -0.094 local terms energy: -218.541055 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -584.693184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693184 (E_RNA) where: Base-Base interactions energy: -381.562 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.446 local terms energy: -202.685127 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -526.181712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.181712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.181712 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -149.948 Base-Backbone interact. energy: -1.172 local terms energy: -173.614997 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -526.102153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.102153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.102153 (E_RNA) where: Base-Base interactions energy: -352.149 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.197 local terms energy: -173.756245 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -40.297 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -477.364960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.364960 (E_RNA) where: Base-Base interactions energy: -309.598 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.423 local terms energy: -167.344032 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -477.279256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279256 (E_RNA) where: Base-Base interactions energy: -312.020 where: short stacking energy: -127.127 Base-Backbone interact. energy: -1.547 local terms energy: -163.712398 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -416.153094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.153094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.153094 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -112.708 Base-Backbone interact. energy: -0.566 local terms energy: -152.994181 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -17.778 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: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -718.446443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.446443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.446443 (E_RNA) where: Base-Base interactions energy: -483.210 where: short stacking energy: -235.335 Base-Backbone interact. energy: -0.198 local terms energy: -235.038645 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -69.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -723.930441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.930441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.930441 (E_RNA) where: Base-Base interactions energy: -495.770 where: short stacking energy: -240.131 Base-Backbone interact. energy: -0.256 local terms energy: -227.904733 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -705.535918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.535918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.535918 (E_RNA) where: Base-Base interactions energy: -479.493 where: short stacking energy: -224.312 Base-Backbone interact. energy: -0.276 local terms energy: -225.766994 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -685.465526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.465526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.465526 (E_RNA) where: Base-Base interactions energy: -463.137 where: short stacking energy: -212.315 Base-Backbone interact. energy: -0.081 local terms energy: -222.247775 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -64.933 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -591.288009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288009 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.389 local terms energy: -202.011256 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -46.141 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -530.321786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.321786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321786 (E_RNA) where: Base-Base interactions energy: -360.087 where: short stacking energy: -157.827 Base-Backbone interact. energy: 0.674 local terms energy: -170.908791 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -38.649 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -515.910892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.910892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.910892 (E_RNA) where: Base-Base interactions energy: -342.569 where: short stacking energy: -153.793 Base-Backbone interact. energy: 1.128 local terms energy: -174.470194 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -42.234 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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.518877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.518877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.518877 (E_RNA) where: Base-Base interactions energy: -316.794 where: short stacking energy: -142.642 Base-Backbone interact. energy: -2.366 local terms energy: -180.358824 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -32.045 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -476.204670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.204670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.204670 (E_RNA) where: Base-Base interactions energy: -320.273 where: short stacking energy: -133.063 Base-Backbone interact. energy: -1.292 local terms energy: -154.639513 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -409.247498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.247498 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.394 local terms energy: -154.021705 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -29.852 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -731.919838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.919838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.919838 (E_RNA) where: Base-Base interactions energy: -500.796 where: short stacking energy: -241.507 Base-Backbone interact. energy: -1.452 local terms energy: -229.671261 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -32.662 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -718.116018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.116018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.116018 (E_RNA) where: Base-Base interactions energy: -484.382 where: short stacking energy: -236.087 Base-Backbone interact. energy: -0.062 local terms energy: -233.672194 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -714.022207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.022207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.022207 (E_RNA) where: Base-Base interactions energy: -487.474 where: short stacking energy: -219.418 Base-Backbone interact. energy: -0.006 local terms energy: -226.541850 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -66.601 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -679.141380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.141380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.141380 (E_RNA) where: Base-Base interactions energy: -469.057 where: short stacking energy: -215.723 Base-Backbone interact. energy: -1.307 local terms energy: -208.777483 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -61.976 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -538.974483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974483 (E_RNA) where: Base-Base interactions energy: -357.365 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.817 local terms energy: -180.792543 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -35.731 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.182040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182040 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.159 local terms energy: -186.851802 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -52.354 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -507.971690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.971690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971690 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -138.770 Base-Backbone interact. energy: 0.037 local terms energy: -175.246579 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -495.682415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.682415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.682415 (E_RNA) where: Base-Base interactions energy: -319.181 where: short stacking energy: -147.857 Base-Backbone interact. energy: 0.307 local terms energy: -176.809311 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -493.053150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.053150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053150 (E_RNA) where: Base-Base interactions energy: -328.700 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.114 local terms energy: -164.238531 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -31.067 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -416.606549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.606549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.606549 (E_RNA) where: Base-Base interactions energy: -266.972 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.219 local terms energy: -149.415219 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -25.894 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -724.904656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.904656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.904656 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -232.171 Base-Backbone interact. energy: -0.427 local terms energy: -230.204849 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -35.284 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -722.187246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.187246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.187246 (E_RNA) where: Base-Base interactions energy: -486.012 where: short stacking energy: -222.131 Base-Backbone interact. energy: -0.182 local terms energy: -235.993345 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -65.866 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -696.648515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.648515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648515 (E_RNA) where: Base-Base interactions energy: -483.853 where: short stacking energy: -222.961 Base-Backbone interact. energy: -0.220 local terms energy: -212.575624 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -63.319 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -693.130585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.130585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.130585 (E_RNA) where: Base-Base interactions energy: -469.869 where: short stacking energy: -227.742 Base-Backbone interact. energy: -0.342 local terms energy: -222.919443 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -555.266427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266427 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.950 local terms energy: -196.032459 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -524.430474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.430474 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.789 local terms energy: -173.866638 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -530.434406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.434406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.434406 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -156.549 Base-Backbone interact. energy: 1.264 local terms energy: -174.318556 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.155 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -533.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144385 (E_RNA) where: Base-Base interactions energy: -350.243 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.828 local terms energy: -182.073542 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -478.324616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.324616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.324616 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -128.959 Base-Backbone interact. energy: 0.266 local terms energy: -169.386194 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -411.588700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.588700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.588700 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.960 local terms energy: -150.840460 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -17.794 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -739.098005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.098005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.098005 (E_RNA) where: Base-Base interactions energy: -499.082 where: short stacking energy: -235.124 Base-Backbone interact. energy: -0.020 local terms energy: -239.995785 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -67.531 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -721.329567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.329567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.329567 (E_RNA) where: Base-Base interactions energy: -486.466 where: short stacking energy: -231.206 Base-Backbone interact. energy: -0.634 local terms energy: -234.229358 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -712.275840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.275840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.275840 (E_RNA) where: Base-Base interactions energy: -485.618 where: short stacking energy: -225.700 Base-Backbone interact. energy: -0.733 local terms energy: -225.925057 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -64.857 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -669.748557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.748557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.748557 (E_RNA) where: Base-Base interactions energy: -462.462 where: short stacking energy: -216.432 Base-Backbone interact. energy: -0.383 local terms energy: -206.903873 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -61.692 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -579.067664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067664 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -188.017 Base-Backbone interact. energy: 0.240 local terms energy: -179.195597 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -46.028 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -550.365588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365588 (E_RNA) where: Base-Base interactions energy: -369.206 where: short stacking energy: -148.378 Base-Backbone interact. energy: 0.374 local terms energy: -181.533566 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -39.408 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -531.896384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.896384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896384 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.857 local terms energy: -184.952646 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -489.972668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972668 (E_RNA) where: Base-Base interactions energy: -321.364 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.425 local terms energy: -168.184074 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -506.938263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.938263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.938263 (E_RNA) where: Base-Base interactions energy: -331.520 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.861 local terms energy: -174.557704 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -409.329195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.329195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.329195 (E_RNA) where: Base-Base interactions energy: -254.398 where: short stacking energy: -112.118 Base-Backbone interact. energy: -0.278 local terms energy: -154.654058 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -737.717035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.717035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.717035 (E_RNA) where: Base-Base interactions energy: -502.759 where: short stacking energy: -234.086 Base-Backbone interact. energy: -0.454 local terms energy: -234.504223 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -71.793 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -705.438463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.438463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.438463 (E_RNA) where: Base-Base interactions energy: -483.912 where: short stacking energy: -219.672 Base-Backbone interact. energy: -1.007 local terms energy: -220.519210 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -60.613 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -698.194037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.194037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194037 (E_RNA) where: Base-Base interactions energy: -477.569 where: short stacking energy: -220.409 Base-Backbone interact. energy: -0.063 local terms energy: -220.561816 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -63.130 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -680.890531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.890531 (E_RNA) where: Base-Base interactions energy: -470.420 where: short stacking energy: -213.482 Base-Backbone interact. energy: -0.348 local terms energy: -210.121888 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -580.984795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.984795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.984795 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.128 local terms energy: -189.451115 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.741 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -562.357421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357421 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -174.541 Base-Backbone interact. energy: -1.402 local terms energy: -182.736685 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -528.135034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135034 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.535 local terms energy: -193.065413 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -43.136 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: 253 Temperature: 1.250000 Total energy: -493.777990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.777990 (E_RNA) where: Base-Base interactions energy: -323.058 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.860 local terms energy: -169.860281 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -30.824 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -471.405111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405111 (E_RNA) where: Base-Base interactions energy: -315.743 where: short stacking energy: -134.678 Base-Backbone interact. energy: 0.435 local terms energy: -156.097134 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -412.355553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.355553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.355553 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -127.679 Base-Backbone interact. energy: -1.250 local terms energy: -142.208672 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -732.289005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.289005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.289005 (E_RNA) where: Base-Base interactions energy: -492.700 where: short stacking energy: -233.514 Base-Backbone interact. energy: -1.169 local terms energy: -238.419435 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -69.434 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -712.801881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.801881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.801881 (E_RNA) where: Base-Base interactions energy: -490.749 where: short stacking energy: -232.683 Base-Backbone interact. energy: -0.197 local terms energy: -221.855884 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -69.141 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -711.968524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.968524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.968524 (E_RNA) where: Base-Base interactions energy: -495.877 where: short stacking energy: -225.753 Base-Backbone interact. energy: -0.760 local terms energy: -215.331667 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -677.477473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.477473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.477473 (E_RNA) where: Base-Base interactions energy: -455.457 where: short stacking energy: -210.943 Base-Backbone interact. energy: -0.750 local terms energy: -221.270783 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -58.907 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -551.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144081 (E_RNA) where: Base-Base interactions energy: -361.512 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.423 local terms energy: -189.209461 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -549.286662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286662 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -177.363 Base-Backbone interact. energy: -0.956 local terms energy: -181.059827 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -49.279 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -536.815095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.815095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.815095 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.178 local terms energy: -178.696627 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -498.352987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.352987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352987 (E_RNA) where: Base-Base interactions energy: -348.001 where: short stacking energy: -152.560 Base-Backbone interact. energy: 0.005 local terms energy: -150.356889 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -29.371 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -401.058025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.058025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.058025 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.803 local terms energy: -145.988044 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -449.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.365686 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -119.864 Base-Backbone interact. energy: 0.045 local terms energy: -160.625891 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -21.522 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -733.510946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.510946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.510946 (E_RNA) where: Base-Base interactions energy: -506.248 where: short stacking energy: -241.505 Base-Backbone interact. energy: -0.673 local terms energy: -226.589824 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -702.324643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.324643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.324643 (E_RNA) where: Base-Base interactions energy: -476.063 where: short stacking energy: -225.627 Base-Backbone interact. energy: -0.676 local terms energy: -225.586149 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -61.973 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -672.024678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.024678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.024678 (E_RNA) where: Base-Base interactions energy: -469.296 where: short stacking energy: -205.718 Base-Backbone interact. energy: -0.767 local terms energy: -201.961246 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -691.631289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.631289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.631289 (E_RNA) where: Base-Base interactions energy: -477.499 where: short stacking energy: -213.500 Base-Backbone interact. energy: 1.349 local terms energy: -215.481667 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -61.058 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -566.349105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349105 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.935 local terms energy: -190.297688 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -561.849926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.849926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849926 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.554 local terms energy: -177.178937 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -527.764175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.764175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.764175 (E_RNA) where: Base-Base interactions energy: -347.689 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.380 local terms energy: -179.694926 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -39.485 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -512.806904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.806904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.806904 (E_RNA) where: Base-Base interactions energy: -345.730 where: short stacking energy: -159.273 Base-Backbone interact. energy: -1.881 local terms energy: -165.195668 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -450.458717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.458717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.458717 (E_RNA) where: Base-Base interactions energy: -301.257 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.688 local terms energy: -148.513438 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -456.881242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.881242 (E_RNA) where: Base-Base interactions energy: -306.769 where: short stacking energy: -122.220 Base-Backbone interact. energy: -1.590 local terms energy: -148.521858 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -728.394667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.394667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.394667 (E_RNA) where: Base-Base interactions energy: -493.501 where: short stacking energy: -236.434 Base-Backbone interact. energy: -0.177 local terms energy: -234.717054 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -70.729 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -728.500156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.500156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.500156 (E_RNA) where: Base-Base interactions energy: -502.112 where: short stacking energy: -241.248 Base-Backbone interact. energy: 0.109 local terms energy: -226.496612 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -69.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -681.506835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.506835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.506835 (E_RNA) where: Base-Base interactions energy: -467.121 where: short stacking energy: -220.480 Base-Backbone interact. energy: -0.630 local terms energy: -213.756219 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -686.510302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.510302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.510302 (E_RNA) where: Base-Base interactions energy: -459.345 where: short stacking energy: -219.939 Base-Backbone interact. energy: -0.649 local terms energy: -226.516274 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -66.632 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -549.071559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071559 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -176.224 Base-Backbone interact. energy: -0.184 local terms energy: -187.674392 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -538.784581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784581 (E_RNA) where: Base-Base interactions energy: -352.357 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.342 local terms energy: -186.085846 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -41.551 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -511.919629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.919629 (E_RNA) where: Base-Base interactions energy: -344.880 where: short stacking energy: -152.709 Base-Backbone interact. energy: -1.635 local terms energy: -165.405427 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -473.417775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417775 (E_RNA) where: Base-Base interactions energy: -313.769 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.176 local terms energy: -159.472413 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -29.409 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -466.871587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.871587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.871587 (E_RNA) where: Base-Base interactions energy: -329.610 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.279 local terms energy: -136.982624 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -450.360279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.360279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.360279 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.269 local terms energy: -133.989779 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -32.135 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -718.538875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.538875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.538875 (E_RNA) where: Base-Base interactions energy: -481.981 where: short stacking energy: -222.751 Base-Backbone interact. energy: -0.180 local terms energy: -236.378062 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -68.616 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -706.031475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.031475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.031475 (E_RNA) where: Base-Base interactions energy: -483.601 where: short stacking energy: -233.976 Base-Backbone interact. energy: -0.021 local terms energy: -222.408981 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -72.167 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -704.843914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.843914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.843914 (E_RNA) where: Base-Base interactions energy: -490.383 where: short stacking energy: -231.230 Base-Backbone interact. energy: -0.050 local terms energy: -214.410223 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -68.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -673.696922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.696922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.696922 (E_RNA) where: Base-Base interactions energy: -460.548 where: short stacking energy: -215.196 Base-Backbone interact. energy: -0.130 local terms energy: -213.019752 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -545.614990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.614990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614990 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.458 local terms energy: -176.087144 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -38.713 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: 257 Temperature: 1.150000 Total energy: -533.894291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.894291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.894291 (E_RNA) where: Base-Base interactions energy: -361.658 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.967 local terms energy: -171.269341 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -562.489419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489419 (E_RNA) where: Base-Base interactions energy: -379.332 where: short stacking energy: -167.471 Base-Backbone interact. energy: -1.790 local terms energy: -181.367284 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -487.364351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364351 (E_RNA) where: Base-Base interactions energy: -322.601 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.421 local terms energy: -164.342304 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -453.595052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.595052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.595052 (E_RNA) where: Base-Base interactions energy: -295.017 where: short stacking energy: -130.600 Base-Backbone interact. energy: -1.018 local terms energy: -157.559337 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -477.469406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.469406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469406 (E_RNA) where: Base-Base interactions energy: -318.831 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.877 local terms energy: -157.761881 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -729.051141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.051141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.051141 (E_RNA) where: Base-Base interactions energy: -491.734 where: short stacking energy: -226.468 Base-Backbone interact. energy: -0.064 local terms energy: -237.252962 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -707.715090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.715090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.715090 (E_RNA) where: Base-Base interactions energy: -484.081 where: short stacking energy: -222.563 Base-Backbone interact. energy: -0.151 local terms energy: -223.482621 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -64.245 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -706.896686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.896686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.896686 (E_RNA) where: Base-Base interactions energy: -481.871 where: short stacking energy: -231.627 Base-Backbone interact. energy: 0.699 local terms energy: -225.724810 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -678.495524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.495524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.495524 (E_RNA) where: Base-Base interactions energy: -471.495 where: short stacking energy: -221.113 Base-Backbone interact. energy: -0.125 local terms energy: -206.875533 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -528.950935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.950935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.950935 (E_RNA) where: Base-Base interactions energy: -355.835 where: short stacking energy: -149.961 Base-Backbone interact. energy: -1.553 local terms energy: -171.563012 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -26.838 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -524.648664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648664 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.844 local terms energy: -184.014547 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -29.333 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -548.951350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.951350 (E_RNA) where: Base-Base interactions energy: -382.064 where: short stacking energy: -160.211 Base-Backbone interact. energy: -1.079 local terms energy: -165.808792 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -35.519 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -488.791532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.791532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.791532 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.452 local terms energy: -160.470306 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -35.790 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -483.276421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.276421 (E_RNA) where: Base-Base interactions energy: -314.988 where: short stacking energy: -142.142 Base-Backbone interact. energy: -1.049 local terms energy: -167.238574 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -459.328690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.328690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.328690 (E_RNA) where: Base-Base interactions energy: -298.451 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.401 local terms energy: -160.476936 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -739.883953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.883953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.883953 (E_RNA) where: Base-Base interactions energy: -511.740 where: short stacking energy: -246.536 Base-Backbone interact. energy: -1.341 local terms energy: -226.802639 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -70.278 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -708.200176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.200176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.200176 (E_RNA) where: Base-Base interactions energy: -485.604 where: short stacking energy: -224.005 Base-Backbone interact. energy: -0.079 local terms energy: -222.517316 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -691.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.815304 (E_RNA) where: Base-Base interactions energy: -471.532 where: short stacking energy: -220.989 Base-Backbone interact. energy: -0.899 local terms energy: -219.383981 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -68.432 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: 259 Temperature: 1.050000 Total energy: -692.058570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.058570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.058570 (E_RNA) where: Base-Base interactions energy: -467.344 where: short stacking energy: -218.183 Base-Backbone interact. energy: 0.193 local terms energy: -224.907351 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -65.147 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -562.518210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518210 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.419 local terms energy: -202.264677 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -48.469 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -570.953950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.953950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953950 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -167.689 Base-Backbone interact. energy: 0.567 local terms energy: -181.512720 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -520.147063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.147063 (E_RNA) where: Base-Base interactions energy: -345.476 where: short stacking energy: -135.862 Base-Backbone interact. energy: -1.199 local terms energy: -173.471835 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -36.963 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -493.611999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611999 (E_RNA) where: Base-Base interactions energy: -334.353 where: short stacking energy: -144.857 Base-Backbone interact. energy: -2.065 local terms energy: -157.194373 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -34.171 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -473.817240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.817240 (E_RNA) where: Base-Base interactions energy: -317.664 where: short stacking energy: -127.650 Base-Backbone interact. energy: 0.339 local terms energy: -156.491519 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -465.909710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.909710 (E_RNA) where: Base-Base interactions energy: -295.472 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.583 local terms energy: -169.853967 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -746.247999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.247999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.247999 (E_RNA) where: Base-Base interactions energy: -503.651 where: short stacking energy: -232.236 Base-Backbone interact. energy: -0.969 local terms energy: -241.628044 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -70.475 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -716.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.132804 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -226.249 Base-Backbone interact. energy: -0.751 local terms energy: -233.598389 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -684.425450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.425450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.425450 (E_RNA) where: Base-Base interactions energy: -473.373 where: short stacking energy: -216.658 Base-Backbone interact. energy: -0.172 local terms energy: -210.879985 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -685.709121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.709121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.709121 (E_RNA) where: Base-Base interactions energy: -467.674 where: short stacking energy: -219.117 Base-Backbone interact. energy: -0.986 local terms energy: -217.049435 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -543.943609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.943609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.943609 (E_RNA) where: Base-Base interactions energy: -368.809 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.299 local terms energy: -174.835625 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -528.659133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.659133 (E_RNA) where: Base-Base interactions energy: -340.451 where: short stacking energy: -153.809 Base-Backbone interact. energy: 2.470 local terms energy: -190.677922 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -42.830 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -510.353674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353674 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.329 local terms energy: -176.659420 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -507.091400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.091400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.091400 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -149.315 Base-Backbone interact. energy: 3.096 local terms energy: -175.501369 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -460.732231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.732231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.732231 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.541 local terms energy: -162.262360 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -24.049 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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -454.679077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.679077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.679077 (E_RNA) where: Base-Base interactions energy: -304.738 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.710 local terms energy: -149.231567 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -741.700974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.700974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.700974 (E_RNA) where: Base-Base interactions energy: -512.909 where: short stacking energy: -235.056 Base-Backbone interact. energy: -1.785 local terms energy: -227.006949 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -65.882 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -689.031432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.031432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.031432 (E_RNA) where: Base-Base interactions energy: -473.010 where: short stacking energy: -212.487 Base-Backbone interact. energy: -0.404 local terms energy: -215.617652 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -705.894504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.894504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.894504 (E_RNA) where: Base-Base interactions energy: -485.655 where: short stacking energy: -231.756 Base-Backbone interact. energy: -0.142 local terms energy: -220.097987 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -673.697240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.697240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.697240 (E_RNA) where: Base-Base interactions energy: -458.301 where: short stacking energy: -211.274 Base-Backbone interact. energy: -0.629 local terms energy: -214.767467 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -59.253 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -554.245640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245640 (E_RNA) where: Base-Base interactions energy: -369.445 where: short stacking energy: -168.136 Base-Backbone interact. energy: 1.098 local terms energy: -185.899028 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -38.404 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -534.727130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.727130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.727130 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -165.881 Base-Backbone interact. energy: 0.445 local terms energy: -183.983929 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -531.826826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826826 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.830 local terms energy: -182.318624 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -31.034 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -491.192237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.192237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192237 (E_RNA) where: Base-Base interactions energy: -320.792 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.706 local terms energy: -169.694070 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -33.377 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -473.781554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.781554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.781554 (E_RNA) where: Base-Base interactions energy: -327.075 where: short stacking energy: -140.939 Base-Backbone interact. energy: 1.411 local terms energy: -148.117647 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -481.876465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.876465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.876465 (E_RNA) where: Base-Base interactions energy: -317.824 where: short stacking energy: -132.944 Base-Backbone interact. energy: -1.269 local terms energy: -162.783171 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -718.848312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.848312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.848312 (E_RNA) where: Base-Base interactions energy: -489.188 where: short stacking energy: -237.823 Base-Backbone interact. energy: -0.073 local terms energy: -229.587202 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -64.147 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -715.386875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.386875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.386875 (E_RNA) where: Base-Base interactions energy: -491.837 where: short stacking energy: -235.211 Base-Backbone interact. energy: -0.997 local terms energy: -222.552410 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -32.132 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -696.718295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.718295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.718295 (E_RNA) where: Base-Base interactions energy: -469.882 where: short stacking energy: -225.860 Base-Backbone interact. energy: -0.716 local terms energy: -226.120900 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -68.819 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -690.729070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.729070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.729070 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -218.774 Base-Backbone interact. energy: -0.246 local terms energy: -211.923792 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -63.342 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -529.696834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696834 (E_RNA) where: Base-Base interactions energy: -346.238 where: short stacking energy: -154.513 Base-Backbone interact. energy: 0.892 local terms energy: -184.350590 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -39.360 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -520.899026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.899026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899026 (E_RNA) where: Base-Base interactions energy: -334.622 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.069 local terms energy: -186.207114 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -40.877 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -542.375524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.375524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.375524 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.009 local terms energy: -176.229588 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.556 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -510.452275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.452275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.452275 (E_RNA) where: Base-Base interactions energy: -327.174 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.392 local terms energy: -182.886544 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -29.529 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -476.665116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.665116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.665116 (E_RNA) where: Base-Base interactions energy: -315.460 where: short stacking energy: -134.350 Base-Backbone interact. energy: -2.318 local terms energy: -158.887295 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -33.641 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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -448.723367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.723367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.723367 (E_RNA) where: Base-Base interactions energy: -317.532 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.287 local terms energy: -130.904330 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -20.762 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -720.983836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.983836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.983836 (E_RNA) where: Base-Base interactions energy: -490.412 where: short stacking energy: -228.985 Base-Backbone interact. energy: -0.324 local terms energy: -230.247773 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -66.485 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -727.641456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.641456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.641456 (E_RNA) where: Base-Base interactions energy: -489.576 where: short stacking energy: -234.890 Base-Backbone interact. energy: 1.062 local terms energy: -239.127281 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -66.217 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -692.740291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.740291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.740291 (E_RNA) where: Base-Base interactions energy: -474.362 where: short stacking energy: -226.162 Base-Backbone interact. energy: -0.003 local terms energy: -218.376031 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -65.704 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -683.653559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.653559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.653559 (E_RNA) where: Base-Base interactions energy: -466.788 where: short stacking energy: -212.193 Base-Backbone interact. energy: -0.213 local terms energy: -216.652361 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -61.471 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: 263 Temperature: 1.100000 Total energy: -534.757178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757178 (E_RNA) where: Base-Base interactions energy: -353.091 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.353 local terms energy: -181.313498 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -40.090 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -529.553673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553673 (E_RNA) where: Base-Base interactions energy: -335.613 where: short stacking energy: -140.700 Base-Backbone interact. energy: 0.242 local terms energy: -194.181827 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -513.931099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.931099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.931099 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -143.235 Base-Backbone interact. energy: -1.346 local terms energy: -164.565350 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -36.744 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -501.039786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.039786 (E_RNA) where: Base-Base interactions energy: -326.194 where: short stacking energy: -140.382 Base-Backbone interact. energy: 1.316 local terms energy: -176.161925 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -485.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.944985 (E_RNA) where: Base-Base interactions energy: -315.917 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.680 local terms energy: -169.347605 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -33.957 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -450.680208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.680208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.680208 (E_RNA) where: Base-Base interactions energy: -302.484 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.224 local terms energy: -147.972162 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -26.113 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -725.809422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.809422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.809422 (E_RNA) where: Base-Base interactions energy: -498.052 where: short stacking energy: -231.767 Base-Backbone interact. energy: -0.459 local terms energy: -227.298475 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -723.640134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.640134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.640134 (E_RNA) where: Base-Base interactions energy: -498.838 where: short stacking energy: -244.010 Base-Backbone interact. energy: -0.855 local terms energy: -223.947238 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -682.727806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.727806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.727806 (E_RNA) where: Base-Base interactions energy: -466.911 where: short stacking energy: -219.553 Base-Backbone interact. energy: -0.215 local terms energy: -215.601300 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -682.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.551816 (E_RNA) where: Base-Base interactions energy: -470.613 where: short stacking energy: -206.829 Base-Backbone interact. energy: -0.139 local terms energy: -211.799405 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -64.117 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -541.379155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379155 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.026 local terms energy: -188.975211 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -528.392279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.392279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392279 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -165.761 Base-Backbone interact. energy: -1.653 local terms energy: -168.782849 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -523.722350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.722350 (E_RNA) where: Base-Base interactions energy: -343.395 where: short stacking energy: -165.141 Base-Backbone interact. energy: -1.029 local terms energy: -179.298631 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -469.021122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.021122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.021122 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -144.689 Base-Backbone interact. energy: 0.383 local terms energy: -138.796536 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -483.761766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.761766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.761766 (E_RNA) where: Base-Base interactions energy: -314.299 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.982 local terms energy: -168.480793 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -448.233769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.233769 (E_RNA) where: Base-Base interactions energy: -297.158 where: short stacking energy: -123.742 Base-Backbone interact. energy: 1.815 local terms energy: -152.890539 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -20.647 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -721.227741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.227741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.227741 (E_RNA) where: Base-Base interactions energy: -492.450 where: short stacking energy: -238.404 Base-Backbone interact. energy: -0.360 local terms energy: -228.417400 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -67.398 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -718.830905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.830905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.830905 (E_RNA) where: Base-Base interactions energy: -493.121 where: short stacking energy: -240.003 Base-Backbone interact. energy: -0.354 local terms energy: -225.355741 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -692.025424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.025424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.025424 (E_RNA) where: Base-Base interactions energy: -486.172 where: short stacking energy: -219.303 Base-Backbone interact. energy: -0.160 local terms energy: -205.694274 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -689.112263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.112263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.112263 (E_RNA) where: Base-Base interactions energy: -476.576 where: short stacking energy: -213.459 Base-Backbone interact. energy: -0.048 local terms energy: -212.487964 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -59.276 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -571.722084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722084 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -159.130 Base-Backbone interact. energy: 0.020 local terms energy: -183.517407 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -515.274254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.274254 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -143.677 Base-Backbone interact. energy: 0.337 local terms energy: -161.875356 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -526.092873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.092873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092873 (E_RNA) where: Base-Base interactions energy: -343.446 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.304 local terms energy: -182.342966 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -502.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.256293 (E_RNA) where: Base-Base interactions energy: -333.378 where: short stacking energy: -149.985 Base-Backbone interact. energy: 0.594 local terms energy: -169.472399 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -42.332 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -464.578431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.578431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.578431 (E_RNA) where: Base-Base interactions energy: -314.319 where: short stacking energy: -129.731 Base-Backbone interact. energy: 2.149 local terms energy: -152.408533 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -454.135365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.135365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.135365 (E_RNA) where: Base-Base interactions energy: -310.176 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.470 local terms energy: -143.489777 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -718.202118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.202118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.202118 (E_RNA) where: Base-Base interactions energy: -483.695 where: short stacking energy: -221.455 Base-Backbone interact. energy: -0.646 local terms energy: -233.861169 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -70.302 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -720.463992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.463992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.463992 (E_RNA) where: Base-Base interactions energy: -488.422 where: short stacking energy: -234.893 Base-Backbone interact. energy: -0.373 local terms energy: -231.668837 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -69.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -702.484313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.484313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.484313 (E_RNA) where: Base-Base interactions energy: -486.258 where: short stacking energy: -226.274 Base-Backbone interact. energy: -0.073 local terms energy: -216.152675 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -65.334 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -672.832043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.832043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.832043 (E_RNA) where: Base-Base interactions energy: -471.646 where: short stacking energy: -222.346 Base-Backbone interact. energy: -0.130 local terms energy: -201.056195 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -539.655860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.655860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.655860 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.594 local terms energy: -187.497611 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -37.487 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -521.957881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.957881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.957881 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -147.661 Base-Backbone interact. energy: 1.329 local terms energy: -174.806599 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -502.053490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.053490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.053490 (E_RNA) where: Base-Base interactions energy: -330.851 where: short stacking energy: -149.397 Base-Backbone interact. energy: 0.177 local terms energy: -171.378620 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -34.364 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -482.662153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.662153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.662153 (E_RNA) where: Base-Base interactions energy: -317.195 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.724 local terms energy: -164.742933 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -42.387 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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -456.038512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.038512 (E_RNA) where: Base-Base interactions energy: -293.966 where: short stacking energy: -116.845 Base-Backbone interact. energy: -2.592 local terms energy: -159.481353 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -459.370588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.370588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.370588 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.029 local terms energy: -160.708987 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -715.635659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.635659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.635659 (E_RNA) where: Base-Base interactions energy: -490.186 where: short stacking energy: -218.523 Base-Backbone interact. energy: 1.047 local terms energy: -226.496639 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -714.259887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.259887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.259887 (E_RNA) where: Base-Base interactions energy: -474.424 where: short stacking energy: -230.800 Base-Backbone interact. energy: -0.352 local terms energy: -239.484110 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -37.775 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: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -706.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.488658 (E_RNA) where: Base-Base interactions energy: -485.380 where: short stacking energy: -226.704 Base-Backbone interact. energy: -0.090 local terms energy: -221.018597 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -64.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -695.718563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.718563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.718563 (E_RNA) where: Base-Base interactions energy: -471.040 where: short stacking energy: -219.614 Base-Backbone interact. energy: -0.811 local terms energy: -223.867748 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -540.261525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.261525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.261525 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -162.029 Base-Backbone interact. energy: 0.748 local terms energy: -182.081590 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -29.474 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -527.911731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.911731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911731 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.477 local terms energy: -174.950225 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -486.586076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.586076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.586076 (E_RNA) where: Base-Base interactions energy: -338.683 where: short stacking energy: -146.035 Base-Backbone interact. energy: 3.220 local terms energy: -151.123118 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -494.396778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.396778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396778 (E_RNA) where: Base-Base interactions energy: -308.269 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.353 local terms energy: -185.775001 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -457.736789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.736789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.736789 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -126.912 Base-Backbone interact. energy: -0.537 local terms energy: -162.287191 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -479.598854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.598854 (E_RNA) where: Base-Base interactions energy: -317.737 where: short stacking energy: -137.580 Base-Backbone interact. energy: -1.716 local terms energy: -160.146352 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -25.864 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -719.183625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.183625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.183625 (E_RNA) where: Base-Base interactions energy: -496.287 where: short stacking energy: -232.979 Base-Backbone interact. energy: -0.351 local terms energy: -222.545855 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -711.859791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.859791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.859791 (E_RNA) where: Base-Base interactions energy: -488.016 where: short stacking energy: -234.518 Base-Backbone interact. energy: -1.278 local terms energy: -222.565344 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -64.956 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -696.893905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.893905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.893905 (E_RNA) where: Base-Base interactions energy: -472.362 where: short stacking energy: -213.880 Base-Backbone interact. energy: -1.117 local terms energy: -223.414957 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -63.524 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -674.094972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.094972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.094972 (E_RNA) where: Base-Base interactions energy: -462.114 where: short stacking energy: -215.667 Base-Backbone interact. energy: -0.125 local terms energy: -211.856355 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -59.626 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: 268 Temperature: 1.100000 Total energy: -552.989384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.989384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989384 (E_RNA) where: Base-Base interactions energy: -357.946 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.157 local terms energy: -194.886100 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -521.817870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.817870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817870 (E_RNA) where: Base-Base interactions energy: -345.811 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.291 local terms energy: -175.716532 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -29.557 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: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -509.379341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379341 (E_RNA) where: Base-Base interactions energy: -326.803 where: short stacking energy: -154.588 Base-Backbone interact. energy: 0.895 local terms energy: -183.471090 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.373 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -511.085398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.085398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.085398 (E_RNA) where: Base-Base interactions energy: -340.016 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.507 local terms energy: -170.562317 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -31.605 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -479.129111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.129111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129111 (E_RNA) where: Base-Base interactions energy: -326.739 where: short stacking energy: -138.228 Base-Backbone interact. energy: 3.587 local terms energy: -155.977126 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -448.131020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.131020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.131020 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -131.592 Base-Backbone interact. energy: 0.283 local terms energy: -144.310703 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -25.129 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -715.040161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.040161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.040161 (E_RNA) where: Base-Base interactions energy: -489.957 where: short stacking energy: -230.682 Base-Backbone interact. energy: -1.257 local terms energy: -223.825930 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -61.343 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: 269 Temperature: 0.950000 Total energy: -730.783506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.783506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.783506 (E_RNA) where: Base-Base interactions energy: -501.636 where: short stacking energy: -235.185 Base-Backbone interact. energy: -0.020 local terms energy: -229.127863 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -35.890 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -705.661351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.661351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.661351 (E_RNA) where: Base-Base interactions energy: -477.775 where: short stacking energy: -223.585 Base-Backbone interact. energy: -0.242 local terms energy: -227.643700 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -706.013444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.013444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.013444 (E_RNA) where: Base-Base interactions energy: -477.731 where: short stacking energy: -230.950 Base-Backbone interact. energy: -0.447 local terms energy: -227.835337 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -67.555 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -555.422857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422857 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -165.638 Base-Backbone interact. energy: 3.677 local terms energy: -194.409093 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -45.151 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -511.229645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.229645 (E_RNA) where: Base-Base interactions energy: -342.743 where: short stacking energy: -156.475 Base-Backbone interact. energy: 0.154 local terms energy: -168.641391 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -37.945 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -495.377945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.377945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.377945 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.449 local terms energy: -166.807025 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -31.448 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -516.786235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.786235 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -161.210 Base-Backbone interact. energy: 1.005 local terms energy: -182.386789 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.689 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -489.632606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632606 (E_RNA) where: Base-Base interactions energy: -329.075 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.315 local terms energy: -160.242918 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -436.364471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.364471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.364471 (E_RNA) where: Base-Base interactions energy: -280.967 where: short stacking energy: -132.527 Base-Backbone interact. energy: -1.280 local terms energy: -154.117560 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -737.651213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.651213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.651213 (E_RNA) where: Base-Base interactions energy: -500.907 where: short stacking energy: -236.097 Base-Backbone interact. energy: 0.030 local terms energy: -236.774130 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -728.260673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.260673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.260673 (E_RNA) where: Base-Base interactions energy: -496.964 where: short stacking energy: -240.432 Base-Backbone interact. energy: -0.366 local terms energy: -230.931360 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -721.666489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.666489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.666489 (E_RNA) where: Base-Base interactions energy: -499.073 where: short stacking energy: -222.885 Base-Backbone interact. energy: -0.866 local terms energy: -221.727211 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -60.484 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -665.526076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.526076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.526076 (E_RNA) where: Base-Base interactions energy: -456.721 where: short stacking energy: -200.119 Base-Backbone interact. energy: -0.246 local terms energy: -208.558726 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -55.963 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -564.504043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504043 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -168.310 Base-Backbone interact. energy: -1.071 local terms energy: -181.701393 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -549.918014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918014 (E_RNA) where: Base-Base interactions energy: -360.663 where: short stacking energy: -164.123 Base-Backbone interact. energy: -1.246 local terms energy: -188.009156 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -522.451252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.451252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451252 (E_RNA) where: Base-Base interactions energy: -333.372 where: short stacking energy: -152.425 Base-Backbone interact. energy: 0.536 local terms energy: -189.615661 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -499.346266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.346266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.346266 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -147.705 Base-Backbone interact. energy: -1.359 local terms energy: -170.053247 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -35.584 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -471.532705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.532705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.532705 (E_RNA) where: Base-Base interactions energy: -310.950 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.332 local terms energy: -160.250182 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -26.266 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -403.674502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.674502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.674502 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -114.006 Base-Backbone interact. energy: 1.377 local terms energy: -145.952236 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -737.579842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.579842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.579842 (E_RNA) where: Base-Base interactions energy: -502.033 where: short stacking energy: -232.795 Base-Backbone interact. energy: -0.862 local terms energy: -234.685379 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -68.967 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -735.923402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.923402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.923402 (E_RNA) where: Base-Base interactions energy: -503.257 where: short stacking energy: -228.652 Base-Backbone interact. energy: -0.825 local terms energy: -231.841176 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -695.052404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.052404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.052404 (E_RNA) where: Base-Base interactions energy: -470.809 where: short stacking energy: -217.479 Base-Backbone interact. energy: -0.103 local terms energy: -224.140473 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -31.293 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -713.741364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.741364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.741364 (E_RNA) where: Base-Base interactions energy: -489.263 where: short stacking energy: -227.838 Base-Backbone interact. energy: -0.200 local terms energy: -224.278681 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -567.131994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131994 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -158.953 Base-Backbone interact. energy: 0.128 local terms energy: -198.179001 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -541.805469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.805469 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -164.898 Base-Backbone interact. energy: 1.048 local terms energy: -187.690764 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -506.074541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.074541 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -134.129 Base-Backbone interact. energy: 2.006 local terms energy: -172.291096 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -480.089649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.089649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.089649 (E_RNA) where: Base-Base interactions energy: -309.737 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.004 local terms energy: -170.348215 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -477.933091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.933091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933091 (E_RNA) where: Base-Base interactions energy: -340.083 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.629 local terms energy: -137.221502 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -412.578021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.578021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.578021 (E_RNA) where: Base-Base interactions energy: -275.506 where: short stacking energy: -125.396 Base-Backbone interact. energy: 0.569 local terms energy: -137.641455 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -732.460401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.460401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.460401 (E_RNA) where: Base-Base interactions energy: -495.167 where: short stacking energy: -233.441 Base-Backbone interact. energy: -0.333 local terms energy: -236.960471 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -66.326 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -730.333621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.333621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.333621 (E_RNA) where: Base-Base interactions energy: -500.370 where: short stacking energy: -233.996 Base-Backbone interact. energy: 1.077 local terms energy: -231.040316 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -690.138880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.138880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.138880 (E_RNA) where: Base-Base interactions energy: -470.051 where: short stacking energy: -211.755 Base-Backbone interact. energy: -0.961 local terms energy: -219.127267 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -62.041 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -702.244426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.244426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.244426 (E_RNA) where: Base-Base interactions energy: -479.016 where: short stacking energy: -221.273 Base-Backbone interact. energy: -0.765 local terms energy: -222.463384 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -31.581 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -564.485587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.485587 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -169.622 Base-Backbone interact. energy: -1.495 local terms energy: -190.260120 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -41.512 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: 272 Temperature: 1.150000 Total energy: -525.932931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.932931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932931 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.798 local terms energy: -168.347333 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -509.537408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.537408 (E_RNA) where: Base-Base interactions energy: -345.819 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.255 local terms energy: -163.464208 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -479.611965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.611965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.611965 (E_RNA) where: Base-Base interactions energy: -307.458 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.681 local terms energy: -171.473169 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -34.979 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -491.905446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.905446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.905446 (E_RNA) where: Base-Base interactions energy: -331.674 where: short stacking energy: -138.217 Base-Backbone interact. energy: 1.394 local terms energy: -161.624781 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -30.123 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -411.977135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.977135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.977135 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -118.922 Base-Backbone interact. energy: 1.231 local terms energy: -156.995605 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -733.480424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.480424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.480424 (E_RNA) where: Base-Base interactions energy: -510.577 where: short stacking energy: -230.219 Base-Backbone interact. energy: 3.149 local terms energy: -226.052323 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -63.458 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -729.297020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.297020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.297020 (E_RNA) where: Base-Base interactions energy: -489.007 where: short stacking energy: -238.867 Base-Backbone interact. energy: -0.180 local terms energy: -240.110006 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -688.448879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.448879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.448879 (E_RNA) where: Base-Base interactions energy: -471.440 where: short stacking energy: -213.405 Base-Backbone interact. energy: 2.752 local terms energy: -219.760561 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -689.939639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.939639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.939639 (E_RNA) where: Base-Base interactions energy: -474.094 where: short stacking energy: -222.345 Base-Backbone interact. energy: -0.314 local terms energy: -215.531736 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -32.808 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -566.301749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301749 (E_RNA) where: Base-Base interactions energy: -358.972 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.297 local terms energy: -207.032512 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -51.277 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: 273 Temperature: 1.150000 Total energy: -509.128691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.128691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.128691 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -143.182 Base-Backbone interact. energy: -1.428 local terms energy: -171.030237 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -33.310 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -518.924077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.924077 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -148.526 Base-Backbone interact. energy: -1.071 local terms energy: -176.182143 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -512.166192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166192 (E_RNA) where: Base-Base interactions energy: -333.560 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.618 local terms energy: -177.987915 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -461.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.216533 (E_RNA) where: Base-Base interactions energy: -310.916 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.268 local terms energy: -150.032472 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -25.408 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -408.224925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.224925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.224925 (E_RNA) where: Base-Base interactions energy: -273.466 where: short stacking energy: -127.498 Base-Backbone interact. energy: -0.479 local terms energy: -134.280023 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -24.649 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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -734.447623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.447623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.447623 (E_RNA) where: Base-Base interactions energy: -506.002 where: short stacking energy: -236.535 Base-Backbone interact. energy: -0.016 local terms energy: -228.430045 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -69.224 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -718.986245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.986245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.986245 (E_RNA) where: Base-Base interactions energy: -483.911 where: short stacking energy: -230.118 Base-Backbone interact. energy: -1.127 local terms energy: -233.947495 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -694.786852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.786852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.786852 (E_RNA) where: Base-Base interactions energy: -484.206 where: short stacking energy: -219.939 Base-Backbone interact. energy: -0.036 local terms energy: -210.545429 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -685.099768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.099768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.099768 (E_RNA) where: Base-Base interactions energy: -462.000 where: short stacking energy: -210.260 Base-Backbone interact. energy: 1.798 local terms energy: -224.897728 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -544.537289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.537289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537289 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.764 local terms energy: -190.269261 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -500.844102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.844102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844102 (E_RNA) where: Base-Base interactions energy: -326.770 where: short stacking energy: -156.170 Base-Backbone interact. energy: 0.737 local terms energy: -174.811304 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -34.098 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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -525.462717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.462717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462717 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.269 local terms energy: -181.270413 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -502.693343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.693343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693343 (E_RNA) where: Base-Base interactions energy: -350.943 where: short stacking energy: -135.013 Base-Backbone interact. energy: -1.696 local terms energy: -150.054000 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -25.600 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: 274 Temperature: 1.300000 Total energy: -468.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806147 (E_RNA) where: Base-Base interactions energy: -317.828 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.989 local terms energy: -149.988651 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -29.286 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -486.174687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.174687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.174687 (E_RNA) where: Base-Base interactions energy: -325.587 where: short stacking energy: -145.230 Base-Backbone interact. energy: 0.717 local terms energy: -161.304460 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -727.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.495281 (E_RNA) where: Base-Base interactions energy: -494.308 where: short stacking energy: -239.142 Base-Backbone interact. energy: -0.439 local terms energy: -232.748299 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -36.479 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -731.924867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.924867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.924867 (E_RNA) where: Base-Base interactions energy: -491.956 where: short stacking energy: -230.407 Base-Backbone interact. energy: -0.301 local terms energy: -239.668000 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -69.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -697.020097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.020097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.020097 (E_RNA) where: Base-Base interactions energy: -467.207 where: short stacking energy: -218.104 Base-Backbone interact. energy: -0.670 local terms energy: -229.142691 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -686.588589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.588589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.588589 (E_RNA) where: Base-Base interactions energy: -467.920 where: short stacking energy: -204.238 Base-Backbone interact. energy: -0.034 local terms energy: -218.634547 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -541.473231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.473231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473231 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.186 local terms energy: -173.231864 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -40.871 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -542.251087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.251087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.251087 (E_RNA) where: Base-Base interactions energy: -359.238 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.912 local terms energy: -182.101607 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -511.659638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.659638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.659638 (E_RNA) where: Base-Base interactions energy: -328.450 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.742 local terms energy: -182.467020 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -475.676153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.676153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.676153 (E_RNA) where: Base-Base interactions energy: -319.525 where: short stacking energy: -127.215 Base-Backbone interact. energy: -1.119 local terms energy: -155.032918 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -23.417 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -505.870161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.870161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870161 (E_RNA) where: Base-Base interactions energy: -332.734 where: short stacking energy: -145.146 Base-Backbone interact. energy: -3.848 local terms energy: -169.288684 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -474.666761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.666761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.666761 (E_RNA) where: Base-Base interactions energy: -324.505 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.472 local terms energy: -149.689270 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -724.359467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.359467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.359467 (E_RNA) where: Base-Base interactions energy: -483.136 where: short stacking energy: -236.199 Base-Backbone interact. energy: -0.537 local terms energy: -240.686653 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -69.316 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -716.941945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.941945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.941945 (E_RNA) where: Base-Base interactions energy: -483.321 where: short stacking energy: -224.880 Base-Backbone interact. energy: -0.568 local terms energy: -233.052366 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -708.090122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.090122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.090122 (E_RNA) where: Base-Base interactions energy: -481.027 where: short stacking energy: -216.633 Base-Backbone interact. energy: -1.641 local terms energy: -225.422093 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -60.984 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -683.469938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.469938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.469938 (E_RNA) where: Base-Base interactions energy: -467.186 where: short stacking energy: -217.687 Base-Backbone interact. energy: -0.871 local terms energy: -215.413172 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -65.202 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -572.738229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.738229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738229 (E_RNA) where: Base-Base interactions energy: -377.126 where: short stacking energy: -178.576 Base-Backbone interact. energy: -0.428 local terms energy: -195.184677 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -536.865688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.865688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.865688 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -176.624 Base-Backbone interact. energy: -1.244 local terms energy: -177.126199 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -492.421210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.421210 (E_RNA) where: Base-Base interactions energy: -338.573 where: short stacking energy: -137.987 Base-Backbone interact. energy: -1.035 local terms energy: -152.813716 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -23.974 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -500.636698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.636698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.636698 (E_RNA) where: Base-Base interactions energy: -337.308 where: short stacking energy: -153.921 Base-Backbone interact. energy: -1.066 local terms energy: -162.262648 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -33.357 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -491.626555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.626555 (E_RNA) where: Base-Base interactions energy: -317.968 where: short stacking energy: -139.697 Base-Backbone interact. energy: -1.126 local terms energy: -172.532781 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -482.772555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.772555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.772555 (E_RNA) where: Base-Base interactions energy: -322.374 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.341 local terms energy: -160.057107 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -722.857345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.857345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.857345 (E_RNA) where: Base-Base interactions energy: -495.404 where: short stacking energy: -227.973 Base-Backbone interact. energy: -0.317 local terms energy: -227.135677 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -719.994450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.994450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.994450 (E_RNA) where: Base-Base interactions energy: -489.092 where: short stacking energy: -235.776 Base-Backbone interact. energy: -0.691 local terms energy: -230.210915 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -687.708350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.708350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.708350 (E_RNA) where: Base-Base interactions energy: -466.648 where: short stacking energy: -209.946 Base-Backbone interact. energy: -0.271 local terms energy: -220.789615 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -34.337 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -670.526221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.526221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.526221 (E_RNA) where: Base-Base interactions energy: -464.901 where: short stacking energy: -221.558 Base-Backbone interact. energy: -0.113 local terms energy: -205.511903 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -575.274394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274394 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.584 local terms energy: -178.986804 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -52.578 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -515.936011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.936011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936011 (E_RNA) where: Base-Base interactions energy: -357.414 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.581 local terms energy: -157.941706 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -522.016367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.016367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.016367 (E_RNA) where: Base-Base interactions energy: -348.372 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.352 local terms energy: -173.291903 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -564.086119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086119 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.812 local terms energy: -179.230179 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -473.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921194 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.264 local terms energy: -156.845537 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -31.860 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -490.640164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.640164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.640164 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -143.167 Base-Backbone interact. energy: -1.130 local terms energy: -164.899831 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -735.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.885782 (E_RNA) where: Base-Base interactions energy: -488.140 where: short stacking energy: -231.729 Base-Backbone interact. energy: -0.723 local terms energy: -247.022716 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -709.553032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.553032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.553032 (E_RNA) where: Base-Base interactions energy: -478.996 where: short stacking energy: -219.570 Base-Backbone interact. energy: -0.087 local terms energy: -230.470453 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -59.315 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -690.067596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.067596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.067596 (E_RNA) where: Base-Base interactions energy: -465.252 where: short stacking energy: -205.930 Base-Backbone interact. energy: -0.600 local terms energy: -224.215863 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -60.806 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -692.225020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.225020 (E_RNA) where: Base-Base interactions energy: -473.286 where: short stacking energy: -216.128 Base-Backbone interact. energy: -0.028 local terms energy: -218.911214 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -578.892619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892619 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -192.689 Base-Backbone interact. energy: -0.525 local terms energy: -193.343820 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -526.775450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775450 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.716 local terms energy: -177.217324 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -509.361926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.361926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361926 (E_RNA) where: Base-Base interactions energy: -325.847 where: short stacking energy: -144.493 Base-Backbone interact. energy: 0.283 local terms energy: -183.797946 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -37.593 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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -550.109723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.109723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109723 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.583 local terms energy: -170.264373 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -488.660130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.660130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660130 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -144.700 Base-Backbone interact. energy: -1.349 local terms energy: -154.336727 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -461.862592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.862592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.862592 (E_RNA) where: Base-Base interactions energy: -325.131 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.754 local terms energy: -135.977608 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -28.950 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -740.527110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.527110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.527110 (E_RNA) where: Base-Base interactions energy: -502.062 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.084 local terms energy: -238.381442 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -720.150567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.150567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.150567 (E_RNA) where: Base-Base interactions energy: -491.854 where: short stacking energy: -228.986 Base-Backbone interact. energy: -0.192 local terms energy: -228.104583 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -704.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.007231 (E_RNA) where: Base-Base interactions energy: -479.579 where: short stacking energy: -220.860 Base-Backbone interact. energy: -1.908 local terms energy: -222.520873 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -681.032490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.032490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.032490 (E_RNA) where: Base-Base interactions energy: -467.561 where: short stacking energy: -212.135 Base-Backbone interact. energy: -0.171 local terms energy: -213.299821 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -30.718 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -589.140398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.140398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140398 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -185.364 Base-Backbone interact. energy: 0.035 local terms energy: -185.471478 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -526.710333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710333 (E_RNA) where: Base-Base interactions energy: -350.668 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.386 local terms energy: -175.656539 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -519.701623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.701623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701623 (E_RNA) where: Base-Base interactions energy: -340.089 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.739 local terms energy: -178.873283 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -33.443 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -499.119139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.119139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.119139 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -133.861 Base-Backbone interact. energy: -1.280 local terms energy: -163.517726 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -36.080 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -487.141940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141940 (E_RNA) where: Base-Base interactions energy: -335.777 where: short stacking energy: -149.658 Base-Backbone interact. energy: 1.175 local terms energy: -152.539611 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -359.558379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.558379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.558379 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -113.180 Base-Backbone interact. energy: -1.835 local terms energy: -121.860886 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -2.597 tors. eta vs tors. theta energy: -13.460 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: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -744.691879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.691879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.691879 (E_RNA) where: Base-Base interactions energy: -499.212 where: short stacking energy: -237.161 Base-Backbone interact. energy: -1.152 local terms energy: -244.327622 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -71.569 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -707.806879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.806879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.806879 (E_RNA) where: Base-Base interactions energy: -488.358 where: short stacking energy: -232.177 Base-Backbone interact. energy: -0.060 local terms energy: -219.388885 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -704.877950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.877950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.877950 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -221.919 Base-Backbone interact. energy: -0.228 local terms energy: -226.486636 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -65.610 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -695.829353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.829353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.829353 (E_RNA) where: Base-Base interactions energy: -482.040 where: short stacking energy: -229.486 Base-Backbone interact. energy: -0.623 local terms energy: -213.166005 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -558.280658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.280658 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -177.731 Base-Backbone interact. energy: -1.268 local terms energy: -183.254210 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -544.730898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.730898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730898 (E_RNA) where: Base-Base interactions energy: -361.454 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.414 local terms energy: -182.862836 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -43.882 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -520.131850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131850 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -147.508 Base-Backbone interact. energy: 0.463 local terms energy: -159.018336 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -33.814 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: 280 Temperature: 1.250000 Total energy: -499.754846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.754846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754846 (E_RNA) where: Base-Base interactions energy: -321.443 where: short stacking energy: -134.846 Base-Backbone interact. energy: -0.684 local terms energy: -177.628626 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -36.353 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -468.178326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.178326 (E_RNA) where: Base-Base interactions energy: -310.224 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.294 local terms energy: -157.660540 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -321.865693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.865693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.865693 (E_RNA) where: Base-Base interactions energy: -187.060 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.352 local terms energy: -134.454119 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -10.742 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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -721.609560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.609560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.609560 (E_RNA) where: Base-Base interactions energy: -496.741 where: short stacking energy: -232.170 Base-Backbone interact. energy: -1.302 local terms energy: -223.566358 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -718.257875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.257875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.257875 (E_RNA) where: Base-Base interactions energy: -487.101 where: short stacking energy: -234.275 Base-Backbone interact. energy: -0.641 local terms energy: -230.516338 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -70.351 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -717.710686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.710686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.710686 (E_RNA) where: Base-Base interactions energy: -492.506 where: short stacking energy: -231.254 Base-Backbone interact. energy: -0.271 local terms energy: -224.934184 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -683.196492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.196492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.196492 (E_RNA) where: Base-Base interactions energy: -461.575 where: short stacking energy: -213.119 Base-Backbone interact. energy: -0.073 local terms energy: -221.548207 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -61.416 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: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -543.965776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965776 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -168.111 Base-Backbone interact. energy: -2.383 local terms energy: -175.797118 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -42.930 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -558.982369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.982369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982369 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.507 local terms energy: -182.063206 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -39.268 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -502.609750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.609750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609750 (E_RNA) where: Base-Base interactions energy: -330.714 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.238 local terms energy: -171.656893 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.571 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.165828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.165828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.165828 (E_RNA) where: Base-Base interactions energy: -337.336 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.719 local terms energy: -171.110732 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -26.820 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -456.874372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.874372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.874372 (E_RNA) where: Base-Base interactions energy: -309.748 where: short stacking energy: -138.233 Base-Backbone interact. energy: -1.055 local terms energy: -146.072122 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -32.790 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -332.946817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.946817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.946817 (E_RNA) where: Base-Base interactions energy: -195.464 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.794 local terms energy: -136.689485 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -726.114129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.114129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.114129 (E_RNA) where: Base-Base interactions energy: -501.145 where: short stacking energy: -231.674 Base-Backbone interact. energy: -0.625 local terms energy: -224.343291 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -712.664322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.664322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.664322 (E_RNA) where: Base-Base interactions energy: -495.325 where: short stacking energy: -228.403 Base-Backbone interact. energy: -0.339 local terms energy: -216.999688 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -714.095496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.095496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.095496 (E_RNA) where: Base-Base interactions energy: -489.389 where: short stacking energy: -228.357 Base-Backbone interact. energy: -0.241 local terms energy: -224.465247 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -700.992683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.992683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.992683 (E_RNA) where: Base-Base interactions energy: -476.996 where: short stacking energy: -221.884 Base-Backbone interact. energy: 1.407 local terms energy: -225.403387 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -62.832 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: 282 Temperature: 1.100000 Total energy: -564.898768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898768 (E_RNA) where: Base-Base interactions energy: -368.284 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.136 local terms energy: -196.478604 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -51.143 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: 282 Temperature: 1.150000 Total energy: -550.742954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742954 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.239 local terms energy: -186.477568 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -512.560689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.560689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.560689 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -157.037 Base-Backbone interact. energy: 2.088 local terms energy: -163.890929 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -23.553 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -523.764929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.764929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764929 (E_RNA) where: Base-Base interactions energy: -339.722 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.256 local terms energy: -183.786169 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -453.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.165257 (E_RNA) where: Base-Base interactions energy: -308.218 where: short stacking energy: -133.487 Base-Backbone interact. energy: -1.450 local terms energy: -143.496566 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -290.242195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.242195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.242195 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -80.273 Base-Backbone interact. energy: -0.341 local terms energy: -137.999644 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -724.982667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.982667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.982667 (E_RNA) where: Base-Base interactions energy: -503.823 where: short stacking energy: -241.690 Base-Backbone interact. energy: 2.539 local terms energy: -223.698190 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -721.050106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.050106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.050106 (E_RNA) where: Base-Base interactions energy: -493.153 where: short stacking energy: -232.734 Base-Backbone interact. energy: -0.114 local terms energy: -227.783486 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -65.804 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -688.925127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.925127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.925127 (E_RNA) where: Base-Base interactions energy: -477.155 where: short stacking energy: -204.264 Base-Backbone interact. energy: -0.147 local terms energy: -211.623269 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -662.003741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.003741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.003741 (E_RNA) where: Base-Base interactions energy: -457.739 where: short stacking energy: -208.526 Base-Backbone interact. energy: -0.694 local terms energy: -203.570889 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -557.514700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514700 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -181.965 Base-Backbone interact. energy: -1.066 local terms energy: -191.287370 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -48.734 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -548.954136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.954136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.954136 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.883 local terms energy: -187.133625 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -43.137 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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -517.135622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.135622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.135622 (E_RNA) where: Base-Base interactions energy: -356.835 where: short stacking energy: -157.716 Base-Backbone interact. energy: 0.434 local terms energy: -160.733977 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -479.781250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.781250 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.565 local terms energy: -166.667931 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -495.772703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772703 (E_RNA) where: Base-Base interactions energy: -340.191 where: short stacking energy: -142.621 Base-Backbone interact. energy: -0.309 local terms energy: -155.272580 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -39.406 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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -246.567110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.567110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.567110 (E_RNA) where: Base-Base interactions energy: -125.044 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.890 local terms energy: -120.632985 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -721.300288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.300288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.300288 (E_RNA) where: Base-Base interactions energy: -492.519 where: short stacking energy: -224.866 Base-Backbone interact. energy: -1.548 local terms energy: -227.232818 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -708.173344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.173344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.173344 (E_RNA) where: Base-Base interactions energy: -479.678 where: short stacking energy: -226.267 Base-Backbone interact. energy: 0.000 local terms energy: -228.496104 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -63.132 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -693.011838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.011838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.011838 (E_RNA) where: Base-Base interactions energy: -474.188 where: short stacking energy: -219.593 Base-Backbone interact. energy: -2.940 local terms energy: -215.884474 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -695.410491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.410491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.410491 (E_RNA) where: Base-Base interactions energy: -475.771 where: short stacking energy: -233.396 Base-Backbone interact. energy: -0.856 local terms energy: -218.783583 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -70.448 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: 284 Temperature: 1.100000 Total energy: -549.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377837 (E_RNA) where: Base-Base interactions energy: -350.335 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.246 local terms energy: -198.796966 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -536.785269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785269 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -142.760 Base-Backbone interact. energy: -1.735 local terms energy: -189.309387 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -489.089926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.089926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089926 (E_RNA) where: Base-Base interactions energy: -339.152 where: short stacking energy: -139.146 Base-Backbone interact. energy: 0.342 local terms energy: -150.279966 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -503.588848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.588848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588848 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.703 local terms energy: -160.710710 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -511.211359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.211359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211359 (E_RNA) where: Base-Base interactions energy: -345.301 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.370 local terms energy: -165.539743 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -251.480323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.480323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.480323 (E_RNA) where: Base-Base interactions energy: -111.190 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.996 local terms energy: -139.294085 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -728.183626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.183626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.183626 (E_RNA) where: Base-Base interactions energy: -489.560 where: short stacking energy: -232.984 Base-Backbone interact. energy: -0.068 local terms energy: -238.555608 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -69.157 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -706.439531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.439531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.439531 (E_RNA) where: Base-Base interactions energy: -482.340 where: short stacking energy: -219.050 Base-Backbone interact. energy: -0.154 local terms energy: -223.944773 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -714.917331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.917331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.917331 (E_RNA) where: Base-Base interactions energy: -482.480 where: short stacking energy: -216.099 Base-Backbone interact. energy: -0.628 local terms energy: -231.809305 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -678.425256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.425256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.425256 (E_RNA) where: Base-Base interactions energy: -475.306 where: short stacking energy: -207.985 Base-Backbone interact. energy: -0.107 local terms energy: -203.011802 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -558.261262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261262 (E_RNA) where: Base-Base interactions energy: -357.159 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.118 local terms energy: -200.984860 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -43.287 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: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -528.563304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.563304 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.453 local terms energy: -170.516500 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -525.612074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.612074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.612074 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.009 local terms energy: -181.529271 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -520.099254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.099254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.099254 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.543 local terms energy: -176.834021 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -40.903 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: 285 Temperature: 1.300000 Total energy: -488.974543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.974543 (E_RNA) where: Base-Base interactions energy: -324.832 where: short stacking energy: -136.789 Base-Backbone interact. energy: -1.116 local terms energy: -163.026918 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -294.313034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.313034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.313034 (E_RNA) where: Base-Base interactions energy: -167.739 where: short stacking energy: -90.156 Base-Backbone interact. energy: 0.461 local terms energy: -127.035409 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -722.636375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.636375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.636375 (E_RNA) where: Base-Base interactions energy: -493.523 where: short stacking energy: -235.357 Base-Backbone interact. energy: -0.564 local terms energy: -228.549547 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -691.837213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.837213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.837213 (E_RNA) where: Base-Base interactions energy: -467.384 where: short stacking energy: -211.800 Base-Backbone interact. energy: -1.307 local terms energy: -223.146226 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -61.042 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -697.900367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.900367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.900367 (E_RNA) where: Base-Base interactions energy: -477.126 where: short stacking energy: -224.511 Base-Backbone interact. energy: -1.744 local terms energy: -219.029749 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -61.564 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: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -693.255377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.255377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.255377 (E_RNA) where: Base-Base interactions energy: -466.971 where: short stacking energy: -205.572 Base-Backbone interact. energy: 0.282 local terms energy: -226.566652 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -532.891961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.891961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891961 (E_RNA) where: Base-Base interactions energy: -344.999 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.555 local terms energy: -187.338016 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -539.881730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.881730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.881730 (E_RNA) where: Base-Base interactions energy: -353.752 where: short stacking energy: -164.264 Base-Backbone interact. energy: -1.299 local terms energy: -184.831040 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -44.485 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -515.082018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.082018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.082018 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.513 local terms energy: -174.780202 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -39.922 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -507.347698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.347698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347698 (E_RNA) where: Base-Base interactions energy: -333.179 where: short stacking energy: -151.684 Base-Backbone interact. energy: 0.862 local terms energy: -175.031248 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -40.873 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -520.002540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.002540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002540 (E_RNA) where: Base-Base interactions energy: -349.751 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.264 local terms energy: -169.987386 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -290.501477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.501477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.501477 (E_RNA) where: Base-Base interactions energy: -157.191 where: short stacking energy: -79.706 Base-Backbone interact. energy: -0.619 local terms energy: -132.692052 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -20.570 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: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -723.835934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.835934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.835934 (E_RNA) where: Base-Base interactions energy: -493.686 where: short stacking energy: -229.205 Base-Backbone interact. energy: -0.362 local terms energy: -229.788438 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -695.915036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.915036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.915036 (E_RNA) where: Base-Base interactions energy: -479.043 where: short stacking energy: -213.014 Base-Backbone interact. energy: -0.423 local terms energy: -216.449230 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -55.016 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -707.305602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.305602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.305602 (E_RNA) where: Base-Base interactions energy: -485.228 where: short stacking energy: -228.259 Base-Backbone interact. energy: -1.030 local terms energy: -221.047317 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -690.915084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.915084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.915084 (E_RNA) where: Base-Base interactions energy: -476.223 where: short stacking energy: -221.064 Base-Backbone interact. energy: -0.177 local terms energy: -214.514828 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -63.853 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: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -588.920428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920428 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -198.208 Base-Backbone interact. energy: -0.182 local terms energy: -194.801342 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -523.838084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.838084 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.759 local terms energy: -168.967638 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -26.507 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -511.548282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548282 (E_RNA) where: Base-Base interactions energy: -336.428 where: short stacking energy: -150.166 Base-Backbone interact. energy: -1.532 local terms energy: -173.587698 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -505.493191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.493191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493191 (E_RNA) where: Base-Base interactions energy: -345.419 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.269 local terms energy: -159.805071 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -469.541299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.541299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541299 (E_RNA) where: Base-Base interactions energy: -320.141 where: short stacking energy: -144.632 Base-Backbone interact. energy: 0.912 local terms energy: -150.312508 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -339.960455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.960455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.960455 (E_RNA) where: Base-Base interactions energy: -192.251 where: short stacking energy: -103.119 Base-Backbone interact. energy: 0.597 local terms energy: -148.306864 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -716.646411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.646411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.646411 (E_RNA) where: Base-Base interactions energy: -489.518 where: short stacking energy: -230.736 Base-Backbone interact. energy: -0.611 local terms energy: -226.517577 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -717.894520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.894520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.894520 (E_RNA) where: Base-Base interactions energy: -500.512 where: short stacking energy: -235.206 Base-Backbone interact. energy: 0.288 local terms energy: -217.670527 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -65.559 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -710.069077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.069077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.069077 (E_RNA) where: Base-Base interactions energy: -490.472 where: short stacking energy: -232.611 Base-Backbone interact. energy: -0.939 local terms energy: -218.657307 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -66.359 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -675.246319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.246319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.246319 (E_RNA) where: Base-Base interactions energy: -466.695 where: short stacking energy: -210.486 Base-Backbone interact. energy: -0.151 local terms energy: -208.400260 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -58.617 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: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.010906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.010906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010906 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -180.853 Base-Backbone interact. energy: -0.873 local terms energy: -202.989004 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -24.141 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -535.743753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743753 (E_RNA) where: Base-Base interactions energy: -356.139 where: short stacking energy: -160.885 Base-Backbone interact. energy: 0.024 local terms energy: -179.629271 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -44.087 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: 288 Temperature: 1.200000 Total energy: -529.076102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076102 (E_RNA) where: Base-Base interactions energy: -352.105 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.173 local terms energy: -176.798524 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -46.190 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -511.372732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.372732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.372732 (E_RNA) where: Base-Base interactions energy: -342.597 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.206 local terms energy: -168.569377 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -31.802 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -477.198938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.198938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.198938 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -135.769 Base-Backbone interact. energy: 1.381 local terms energy: -171.734097 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -29.787 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -340.683481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.683481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683481 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -106.298 Base-Backbone interact. energy: -1.132 local terms energy: -138.682333 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -21.942 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: 289 Temperature: 0.900000 Total energy: -729.973107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.973107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.973107 (E_RNA) where: Base-Base interactions energy: -502.460 where: short stacking energy: -228.560 Base-Backbone interact. energy: -0.672 local terms energy: -226.841038 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -706.986763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.986763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.986763 (E_RNA) where: Base-Base interactions energy: -484.825 where: short stacking energy: -228.356 Base-Backbone interact. energy: 0.347 local terms energy: -222.509289 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -64.480 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: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -683.382322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.382322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.382322 (E_RNA) where: Base-Base interactions energy: -458.757 where: short stacking energy: -216.090 Base-Backbone interact. energy: -0.181 local terms energy: -224.444379 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -677.601976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.601976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.601976 (E_RNA) where: Base-Base interactions energy: -467.223 where: short stacking energy: -223.366 Base-Backbone interact. energy: -0.178 local terms energy: -210.200927 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -31.179 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -554.381561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381561 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -170.628 Base-Backbone interact. energy: -1.481 local terms energy: -181.546392 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -512.771442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.771442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771442 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -153.804 Base-Backbone interact. energy: 2.115 local terms energy: -178.983697 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -520.493742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.493742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493742 (E_RNA) where: Base-Base interactions energy: -356.179 where: short stacking energy: -156.292 Base-Backbone interact. energy: 0.540 local terms energy: -164.854928 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -495.810433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.810433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.810433 (E_RNA) where: Base-Base interactions energy: -319.133 where: short stacking energy: -151.408 Base-Backbone interact. energy: 0.788 local terms energy: -177.464918 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -40.007 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -517.834629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.834629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.834629 (E_RNA) where: Base-Base interactions energy: -355.250 where: short stacking energy: -146.995 Base-Backbone interact. energy: -0.922 local terms energy: -161.662645 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -348.622899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.622899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.622899 (E_RNA) where: Base-Base interactions energy: -207.471 where: short stacking energy: -97.093 Base-Backbone interact. energy: 2.491 local terms energy: -143.642767 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -728.152430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.152430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.152430 (E_RNA) where: Base-Base interactions energy: -497.202 where: short stacking energy: -231.581 Base-Backbone interact. energy: -0.304 local terms energy: -230.646903 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -701.237795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.237795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.237795 (E_RNA) where: Base-Base interactions energy: -489.082 where: short stacking energy: -217.353 Base-Backbone interact. energy: -1.613 local terms energy: -210.542052 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -62.855 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -675.990276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.990276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.990276 (E_RNA) where: Base-Base interactions energy: -453.916 where: short stacking energy: -216.283 Base-Backbone interact. energy: -0.327 local terms energy: -221.747048 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -690.890483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.890483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.890483 (E_RNA) where: Base-Base interactions energy: -477.672 where: short stacking energy: -229.390 Base-Backbone interact. energy: -0.273 local terms energy: -212.944767 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -66.603 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -550.877273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877273 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -168.194 Base-Backbone interact. energy: 0.742 local terms energy: -191.189070 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -522.157472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.157472 (E_RNA) where: Base-Base interactions energy: -347.060 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.325 local terms energy: -174.772071 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -488.995592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.995592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.995592 (E_RNA) where: Base-Base interactions energy: -319.971 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.655 local terms energy: -168.369553 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -23.796 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -520.315255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.315255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.315255 (E_RNA) where: Base-Base interactions energy: -348.963 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.202 local terms energy: -171.150276 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -41.059 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: 290 Temperature: 1.300000 Total energy: -484.751712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751712 (E_RNA) where: Base-Base interactions energy: -318.758 where: short stacking energy: -139.257 Base-Backbone interact. energy: -2.390 local terms energy: -163.603182 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -31.326 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -350.232645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.232645 (E_RNA) where: Base-Base interactions energy: -237.116 where: short stacking energy: -105.543 Base-Backbone interact. energy: 1.364 local terms energy: -114.480790 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -723.383061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.383061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.383061 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -233.277 Base-Backbone interact. energy: -0.172 local terms energy: -231.911438 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -33.320 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -705.902489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.902489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.902489 (E_RNA) where: Base-Base interactions energy: -473.948 where: short stacking energy: -218.287 Base-Backbone interact. energy: -0.766 local terms energy: -231.188585 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -684.490853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.490853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.490853 (E_RNA) where: Base-Base interactions energy: -467.027 where: short stacking energy: -216.190 Base-Backbone interact. energy: -0.730 local terms energy: -216.734217 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -60.918 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: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -690.522857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.522857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.522857 (E_RNA) where: Base-Base interactions energy: -471.295 where: short stacking energy: -219.808 Base-Backbone interact. energy: -0.211 local terms energy: -219.016738 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -66.283 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -562.001416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001416 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.476 local terms energy: -186.266997 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -37.967 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -553.373245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373245 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -153.473 Base-Backbone interact. energy: -1.827 local terms energy: -181.203871 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -470.212883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.212883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.212883 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -143.660 Base-Backbone interact. energy: -1.093 local terms energy: -142.599464 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -22.727 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -504.326786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.326786 (E_RNA) where: Base-Base interactions energy: -336.760 where: short stacking energy: -152.227 Base-Backbone interact. energy: 0.529 local terms energy: -168.095998 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -495.618836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.618836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.618836 (E_RNA) where: Base-Base interactions energy: -330.382 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.445 local terms energy: -164.792242 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -33.181 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: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -331.155493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.155493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.155493 (E_RNA) where: Base-Base interactions energy: -177.806 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.657 local terms energy: -152.692078 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -721.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.753642 (E_RNA) where: Base-Base interactions energy: -496.625 where: short stacking energy: -233.038 Base-Backbone interact. energy: -0.049 local terms energy: -225.079802 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -712.534454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.534454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.534454 (E_RNA) where: Base-Base interactions energy: -494.877 where: short stacking energy: -225.320 Base-Backbone interact. energy: -0.097 local terms energy: -217.560012 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -697.816757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.816757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.816757 (E_RNA) where: Base-Base interactions energy: -471.043 where: short stacking energy: -223.754 Base-Backbone interact. energy: 0.079 local terms energy: -226.853123 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -66.972 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -660.182842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.182842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.182842 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -197.287 Base-Backbone interact. energy: 0.734 local terms energy: -213.935566 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -59.880 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -541.635077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.635077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635077 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.584 local terms energy: -170.609201 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -36.363 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -520.288025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.288025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288025 (E_RNA) where: Base-Base interactions energy: -349.489 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.874 local terms energy: -169.925156 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -36.013 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -512.601134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.601134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.601134 (E_RNA) where: Base-Base interactions energy: -342.170 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.398 local terms energy: -170.033110 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -29.094 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -500.829914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.829914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.829914 (E_RNA) where: Base-Base interactions energy: -326.255 where: short stacking energy: -142.949 Base-Backbone interact. energy: 4.128 local terms energy: -178.702992 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -39.269 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -367.100266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.100266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.100266 (E_RNA) where: Base-Base interactions energy: -236.504 where: short stacking energy: -111.806 Base-Backbone interact. energy: -0.073 local terms energy: -130.522963 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -22.688 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -465.537705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.537705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.537705 (E_RNA) where: Base-Base interactions energy: -307.248 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.536 local terms energy: -157.753941 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -34.079 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -736.877108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.877108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.877108 (E_RNA) where: Base-Base interactions energy: -496.802 where: short stacking energy: -238.729 Base-Backbone interact. energy: -0.681 local terms energy: -239.394363 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -68.844 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -707.802894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.802894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.802894 (E_RNA) where: Base-Base interactions energy: -477.200 where: short stacking energy: -228.938 Base-Backbone interact. energy: -0.004 local terms energy: -230.598614 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -702.651704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.651704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.651704 (E_RNA) where: Base-Base interactions energy: -474.845 where: short stacking energy: -224.603 Base-Backbone interact. energy: -0.350 local terms energy: -227.456204 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -69.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -657.958552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.958552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.958552 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -205.907 Base-Backbone interact. energy: -0.415 local terms energy: -210.083328 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -539.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553898 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.205 local terms energy: -180.627853 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -26.353 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -516.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083584 (E_RNA) where: Base-Base interactions energy: -342.732 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.946 local terms energy: -172.405661 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -36.216 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -537.861936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.861936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.861936 (E_RNA) where: Base-Base interactions energy: -345.928 where: short stacking energy: -181.644 Base-Backbone interact. energy: -0.177 local terms energy: -191.756658 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -47.518 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -494.534399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.534399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534399 (E_RNA) where: Base-Base interactions energy: -331.272 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.599 local terms energy: -162.663262 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -383.228710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.228710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.228710 (E_RNA) where: Base-Base interactions energy: -220.592 where: short stacking energy: -113.475 Base-Backbone interact. energy: 2.354 local terms energy: -164.990531 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -22.381 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -463.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.186908 (E_RNA) where: Base-Base interactions energy: -306.749 where: short stacking energy: -128.821 Base-Backbone interact. energy: -0.787 local terms energy: -155.650602 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -30.133 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -730.394444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.394444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.394444 (E_RNA) where: Base-Base interactions energy: -494.298 where: short stacking energy: -229.384 Base-Backbone interact. energy: -0.718 local terms energy: -235.379049 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -699.861615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.861615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.861615 (E_RNA) where: Base-Base interactions energy: -488.162 where: short stacking energy: -221.828 Base-Backbone interact. energy: 1.177 local terms energy: -212.876633 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -691.452695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.452695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.452695 (E_RNA) where: Base-Base interactions energy: -477.594 where: short stacking energy: -216.204 Base-Backbone interact. energy: 0.253 local terms energy: -214.112118 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -57.706 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -654.645621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.645621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.645621 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -196.978 Base-Backbone interact. energy: -1.113 local terms energy: -215.034984 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -56.486 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -549.756647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756647 (E_RNA) where: Base-Base interactions energy: -363.714 where: short stacking energy: -153.472 Base-Backbone interact. energy: -1.381 local terms energy: -184.661624 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -41.276 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -533.413799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.413799 (E_RNA) where: Base-Base interactions energy: -354.182 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.518 local terms energy: -178.714495 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -41.610 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -519.692316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.692316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.692316 (E_RNA) where: Base-Base interactions energy: -347.583 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.683 local terms energy: -171.426964 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -501.216104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.216104 (E_RNA) where: Base-Base interactions energy: -337.952 where: short stacking energy: -157.201 Base-Backbone interact. energy: -1.909 local terms energy: -161.355191 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -35.193 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -473.226549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226549 (E_RNA) where: Base-Base interactions energy: -309.697 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.497 local terms energy: -163.032127 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -360.480196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.480196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.480196 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.684 local terms energy: -142.540378 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -22.921 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: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -731.680767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.680767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.680767 (E_RNA) where: Base-Base interactions energy: -492.125 where: short stacking energy: -241.070 Base-Backbone interact. energy: -0.673 local terms energy: -238.882835 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -712.225149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.225149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.225149 (E_RNA) where: Base-Base interactions energy: -480.416 where: short stacking energy: -227.867 Base-Backbone interact. energy: -0.038 local terms energy: -231.771131 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -67.561 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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -697.370706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.370706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.370706 (E_RNA) where: Base-Base interactions energy: -484.128 where: short stacking energy: -233.970 Base-Backbone interact. energy: 0.536 local terms energy: -213.778936 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -652.837988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.837988 (E_RNA) where: Base-Base interactions energy: -460.729 where: short stacking energy: -202.926 Base-Backbone interact. energy: -0.730 local terms energy: -191.378798 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -534.093217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093217 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -151.427 Base-Backbone interact. energy: 0.864 local terms energy: -190.990545 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -44.309 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -536.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572743 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.147 local terms energy: -175.597512 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -516.612764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.612764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.612764 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.670 local terms energy: -170.112847 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -33.413 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -484.015719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.015719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.015719 (E_RNA) where: Base-Base interactions energy: -318.823 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.545 local terms energy: -164.648403 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.732 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: 295 Temperature: 1.300000 Total energy: -472.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083631 (E_RNA) where: Base-Base interactions energy: -327.104 where: short stacking energy: -142.862 Base-Backbone interact. energy: 1.696 local terms energy: -146.675084 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -334.481540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.481540 (E_RNA) where: Base-Base interactions energy: -215.548 where: short stacking energy: -104.142 Base-Backbone interact. energy: 1.136 local terms energy: -120.069513 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -10.977 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -720.622958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.622958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.622958 (E_RNA) where: Base-Base interactions energy: -499.507 where: short stacking energy: -243.565 Base-Backbone interact. energy: -0.646 local terms energy: -220.469626 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -67.236 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -712.441569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.441569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.441569 (E_RNA) where: Base-Base interactions energy: -484.952 where: short stacking energy: -232.729 Base-Backbone interact. energy: -0.335 local terms energy: -227.154182 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -65.494 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -666.043487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.043487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.043487 (E_RNA) where: Base-Base interactions energy: -449.152 where: short stacking energy: -202.063 Base-Backbone interact. energy: -0.955 local terms energy: -215.937172 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -55.295 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: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -649.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.704201 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -188.839 Base-Backbone interact. energy: -0.013 local terms energy: -204.901260 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -53.921 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -564.000139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000139 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -177.103 Base-Backbone interact. energy: 0.498 local terms energy: -190.016479 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -531.114504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.114504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.114504 (E_RNA) where: Base-Base interactions energy: -350.475 where: short stacking energy: -158.549 Base-Backbone interact. energy: 0.954 local terms energy: -181.593482 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -504.530248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.530248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.530248 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -145.597 Base-Backbone interact. energy: -1.546 local terms energy: -171.227830 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -34.947 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -526.859487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.859487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859487 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -159.689 Base-Backbone interact. energy: 0.697 local terms energy: -168.249136 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -38.706 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: -488.611718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.611718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.611718 (E_RNA) where: Base-Base interactions energy: -320.514 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.253 local terms energy: -167.845246 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -256.024683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.024683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.024683 (E_RNA) where: Base-Base interactions energy: -137.825 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.081 local terms energy: -118.118479 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -718.857611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.857611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.857611 (E_RNA) where: Base-Base interactions energy: -498.255 where: short stacking energy: -234.620 Base-Backbone interact. energy: -1.130 local terms energy: -219.473258 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -62.710 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -709.559645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.559645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.559645 (E_RNA) where: Base-Base interactions energy: -481.412 where: short stacking energy: -228.049 Base-Backbone interact. energy: -0.348 local terms energy: -227.798873 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -669.365464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.365464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.365464 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -208.046 Base-Backbone interact. energy: -0.762 local terms energy: -212.908703 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -663.441975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.441975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.441975 (E_RNA) where: Base-Base interactions energy: -455.952 where: short stacking energy: -198.831 Base-Backbone interact. energy: -0.123 local terms energy: -207.367356 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -58.159 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -546.652488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652488 (E_RNA) where: Base-Base interactions energy: -361.456 where: short stacking energy: -180.653 Base-Backbone interact. energy: 0.091 local terms energy: -185.286802 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -552.832997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.832997 (E_RNA) where: Base-Base interactions energy: -365.870 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.772 local terms energy: -186.191528 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -523.881084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.881084 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -169.900 Base-Backbone interact. energy: 1.687 local terms energy: -169.563794 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -44.007 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: 297 Temperature: 1.250000 Total energy: -540.946420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946420 (E_RNA) where: Base-Base interactions energy: -365.213 where: short stacking energy: -142.075 Base-Backbone interact. energy: 0.571 local terms energy: -176.305075 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -30.321 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -477.080580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.080580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.080580 (E_RNA) where: Base-Base interactions energy: -307.638 where: short stacking energy: -126.667 Base-Backbone interact. energy: 0.862 local terms energy: -170.304735 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -25.558 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -304.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.503935 (E_RNA) where: Base-Base interactions energy: -161.006 where: short stacking energy: -68.506 Base-Backbone interact. energy: -0.450 local terms energy: -143.047241 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -730.328394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.328394 (E_RNA) where: Base-Base interactions energy: -504.076 where: short stacking energy: -227.692 Base-Backbone interact. energy: -0.020 local terms energy: -226.232707 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -65.502 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -715.849179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.849179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.849179 (E_RNA) where: Base-Base interactions energy: -495.634 where: short stacking energy: -239.836 Base-Backbone interact. energy: 1.458 local terms energy: -221.672823 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -33.587 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -674.675886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.675886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.675886 (E_RNA) where: Base-Base interactions energy: -462.084 where: short stacking energy: -211.615 Base-Backbone interact. energy: -0.398 local terms energy: -212.193447 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -656.665219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.665219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.665219 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -190.639 Base-Backbone interact. energy: -0.013 local terms energy: -214.143756 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -59.436 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.003971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003971 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.782 local terms energy: -202.153826 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -540.114428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.114428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.114428 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.818 local terms energy: -175.930749 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -548.282110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.282110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282110 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.545 local terms energy: -176.953358 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -32.809 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -498.490192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490192 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.965 local terms energy: -149.654578 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -327.480907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.480907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.480907 (E_RNA) where: Base-Base interactions energy: -198.677 where: short stacking energy: -112.393 Base-Backbone interact. energy: -1.097 local terms energy: -127.707052 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -470.425802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.425802 (E_RNA) where: Base-Base interactions energy: -314.381 where: short stacking energy: -126.823 Base-Backbone interact. energy: -1.148 local terms energy: -154.896088 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -31.272 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -731.334806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.334806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.334806 (E_RNA) where: Base-Base interactions energy: -490.851 where: short stacking energy: -225.423 Base-Backbone interact. energy: -0.170 local terms energy: -240.314358 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -719.562823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.562823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.562823 (E_RNA) where: Base-Base interactions energy: -493.255 where: short stacking energy: -234.770 Base-Backbone interact. energy: -0.503 local terms energy: -225.804905 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -63.188 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -700.324016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.324016 (E_RNA) where: Base-Base interactions energy: -485.075 where: short stacking energy: -231.439 Base-Backbone interact. energy: -0.110 local terms energy: -215.139530 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -31.003 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -648.961862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.961862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.961862 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -199.497 Base-Backbone interact. energy: -0.382 local terms energy: -208.380555 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -562.464219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.464219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.464219 (E_RNA) where: Base-Base interactions energy: -380.090 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.154 local terms energy: -182.219714 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -45.523 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -571.714941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714941 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.339 local terms energy: -193.597509 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -41.435 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: 299 Temperature: 1.200000 Total energy: -520.018732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.018732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.018732 (E_RNA) where: Base-Base interactions energy: -353.807 where: short stacking energy: -158.625 Base-Backbone interact. energy: 1.113 local terms energy: -167.324981 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -494.560785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.560785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.560785 (E_RNA) where: Base-Base interactions energy: -338.565 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.197 local terms energy: -155.798311 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -26.746 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -353.179772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.179772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.179772 (E_RNA) where: Base-Base interactions energy: -211.284 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.061 local terms energy: -141.834939 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -20.762 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -487.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.187157 (E_RNA) where: Base-Base interactions energy: -318.810 where: short stacking energy: -142.852 Base-Backbone interact. energy: 1.167 local terms energy: -169.543871 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -39.784 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -734.163390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.163390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.163390 (E_RNA) where: Base-Base interactions energy: -501.846 where: short stacking energy: -245.006 Base-Backbone interact. energy: -0.507 local terms energy: -231.809930 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -711.458989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.458989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.458989 (E_RNA) where: Base-Base interactions energy: -479.023 where: short stacking energy: -216.824 Base-Backbone interact. energy: -1.815 local terms energy: -230.621682 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -687.576792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.576792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.576792 (E_RNA) where: Base-Base interactions energy: -487.407 where: short stacking energy: -228.332 Base-Backbone interact. energy: -0.844 local terms energy: -199.325355 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -620.293725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.293725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.293725 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -177.724 Base-Backbone interact. energy: 0.282 local terms energy: -197.851336 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.129 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -587.332829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332829 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -165.325 Base-Backbone interact. energy: 1.015 local terms energy: -190.226698 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -46.304 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -564.419890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.419890 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -173.013 Base-Backbone interact. energy: 0.209 local terms energy: -179.678422 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -499.356933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.356933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356933 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.222 local terms energy: -170.653985 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -493.608369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.608369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608369 (E_RNA) where: Base-Base interactions energy: -338.851 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.767 local terms energy: -153.990440 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -31.296 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -494.267219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.267219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.267219 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -140.631 Base-Backbone interact. energy: -2.005 local terms energy: -166.900873 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -328.737562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.737562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.737562 (E_RNA) where: Base-Base interactions energy: -191.449 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.438 local terms energy: -136.850940 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -727.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.086686 (E_RNA) where: Base-Base interactions energy: -498.746 where: short stacking energy: -231.839 Base-Backbone interact. energy: -0.733 local terms energy: -227.607400 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -65.597 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -722.911560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.911560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.911560 (E_RNA) where: Base-Base interactions energy: -493.653 where: short stacking energy: -233.384 Base-Backbone interact. energy: -0.674 local terms energy: -228.584784 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -69.817 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -687.771026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.771026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.771026 (E_RNA) where: Base-Base interactions energy: -465.907 where: short stacking energy: -228.141 Base-Backbone interact. energy: -0.643 local terms energy: -221.221138 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -63.361 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -602.643952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.643952 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -187.312 Base-Backbone interact. energy: -0.135 local terms energy: -190.220858 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -618.042402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.042402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.042402 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -181.173 Base-Backbone interact. energy: -1.845 local terms energy: -197.115710 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -45.747 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: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -564.661103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661103 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -176.315 Base-Backbone interact. energy: -1.200 local terms energy: -180.774520 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -511.809880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809880 (E_RNA) where: Base-Base interactions energy: -344.207 where: short stacking energy: -140.723 Base-Backbone interact. energy: 1.108 local terms energy: -168.711052 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -503.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873699 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -151.168 Base-Backbone interact. energy: 0.433 local terms energy: -144.231235 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -487.336766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.336766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.336766 (E_RNA) where: Base-Base interactions energy: -329.512 where: short stacking energy: -123.444 Base-Backbone interact. energy: -1.076 local terms energy: -156.749166 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -25.633 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -304.685814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.685814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.685814 (E_RNA) where: Base-Base interactions energy: -158.996 where: short stacking energy: -85.288 Base-Backbone interact. energy: 1.905 local terms energy: -147.594808 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -18.587 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -735.055733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.055733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.055733 (E_RNA) where: Base-Base interactions energy: -497.031 where: short stacking energy: -237.077 Base-Backbone interact. energy: -1.389 local terms energy: -236.635988 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -738.757135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.757135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.757135 (E_RNA) where: Base-Base interactions energy: -506.418 where: short stacking energy: -246.700 Base-Backbone interact. energy: -0.038 local terms energy: -232.300514 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -704.560537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.560537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.560537 (E_RNA) where: Base-Base interactions energy: -473.533 where: short stacking energy: -225.389 Base-Backbone interact. energy: -0.088 local terms energy: -230.940071 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -589.325890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325890 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -157.499 Base-Backbone interact. energy: 1.664 local terms energy: -190.844832 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -636.612525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.612525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.612525 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -190.786 Base-Backbone interact. energy: -0.167 local terms energy: -206.074899 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -571.678669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678669 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.328 local terms energy: -193.877677 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -47.762 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -522.940279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.940279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.940279 (E_RNA) where: Base-Base interactions energy: -346.100 where: short stacking energy: -147.438 Base-Backbone interact. energy: 1.115 local terms energy: -177.954784 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -508.676372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676372 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -148.974 Base-Backbone interact. energy: -1.358 local terms energy: -161.466319 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -41.050 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -474.402495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402495 (E_RNA) where: Base-Base interactions energy: -315.277 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.210 local terms energy: -158.915884 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -295.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.856647 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -85.192 Base-Backbone interact. energy: 0.722 local terms energy: -137.328247 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -735.563370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.563370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.563370 (E_RNA) where: Base-Base interactions energy: -499.683 where: short stacking energy: -240.448 Base-Backbone interact. energy: -0.667 local terms energy: -235.213125 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -719.816966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.816966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.816966 (E_RNA) where: Base-Base interactions energy: -492.949 where: short stacking energy: -240.144 Base-Backbone interact. energy: -0.239 local terms energy: -226.629650 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -707.536845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.536845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.536845 (E_RNA) where: Base-Base interactions energy: -499.937 where: short stacking energy: -233.529 Base-Backbone interact. energy: 0.221 local terms energy: -207.820821 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -642.537416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.537416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.537416 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -195.897 Base-Backbone interact. energy: 1.114 local terms energy: -205.295054 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -57.549 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: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -616.776747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.776747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.776747 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.296 local terms energy: -186.803430 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -569.696775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.696775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696775 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -157.066 Base-Backbone interact. energy: 0.233 local terms energy: -190.790402 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -515.628617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.628617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.628617 (E_RNA) where: Base-Base interactions energy: -338.799 where: short stacking energy: -139.733 Base-Backbone interact. energy: 0.252 local terms energy: -177.081987 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -485.045941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045941 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -146.513 Base-Backbone interact. energy: -1.191 local terms energy: -147.610814 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -29.722 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -484.410623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.410623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.410623 (E_RNA) where: Base-Base interactions energy: -321.337 where: short stacking energy: -141.439 Base-Backbone interact. energy: 0.155 local terms energy: -163.228780 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -35.723 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -355.706490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.706490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.706490 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -110.700 Base-Backbone interact. energy: -1.406 local terms energy: -127.914232 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -720.602723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.602723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.602723 (E_RNA) where: Base-Base interactions energy: -492.732 where: short stacking energy: -233.753 Base-Backbone interact. energy: -0.198 local terms energy: -227.672648 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -66.656 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -715.933533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.933533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.933533 (E_RNA) where: Base-Base interactions energy: -490.023 where: short stacking energy: -230.499 Base-Backbone interact. energy: -0.179 local terms energy: -225.731976 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -682.888331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.888331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.888331 (E_RNA) where: Base-Base interactions energy: -451.241 where: short stacking energy: -198.882 Base-Backbone interact. energy: 0.794 local terms energy: -232.440841 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -694.942535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.942535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.942535 (E_RNA) where: Base-Base interactions energy: -477.768 where: short stacking energy: -224.262 Base-Backbone interact. energy: 1.631 local terms energy: -218.805376 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -590.297039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297039 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -175.138 Base-Backbone interact. energy: 0.042 local terms energy: -184.637256 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -26.568 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -568.514324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.514324 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -169.734 Base-Backbone interact. energy: 3.926 local terms energy: -178.884468 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -45.533 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -493.225494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.225494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225494 (E_RNA) where: Base-Base interactions energy: -326.718 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.630 local terms energy: -165.877439 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -486.894943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.894943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.894943 (E_RNA) where: Base-Base interactions energy: -322.165 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.530 local terms energy: -164.199773 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -24.614 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -460.507811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.507811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.507811 (E_RNA) where: Base-Base interactions energy: -299.299 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.478 local terms energy: -160.730819 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -340.048623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.048623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.048623 (E_RNA) where: Base-Base interactions energy: -189.724 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.484 local terms energy: -149.840963 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -733.094481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.094481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.094481 (E_RNA) where: Base-Base interactions energy: -495.550 where: short stacking energy: -230.844 Base-Backbone interact. energy: -0.021 local terms energy: -237.523759 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -714.209548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.209548 (E_RNA) where: Base-Base interactions energy: -486.314 where: short stacking energy: -231.360 Base-Backbone interact. energy: -0.038 local terms energy: -227.857704 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -71.447 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -660.021608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.021608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.021608 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -203.458 Base-Backbone interact. energy: -0.808 local terms energy: -211.642096 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -691.491400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.491400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.491400 (E_RNA) where: Base-Base interactions energy: -475.192 where: short stacking energy: -226.116 Base-Backbone interact. energy: -1.023 local terms energy: -215.276234 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -621.763117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.763117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.763117 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -182.129 Base-Backbone interact. energy: -0.872 local terms energy: -197.956170 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -534.653505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653505 (E_RNA) where: Base-Base interactions energy: -359.215 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.132 local terms energy: -175.306675 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -529.197021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.197021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.197021 (E_RNA) where: Base-Base interactions energy: -365.428 where: short stacking energy: -149.323 Base-Backbone interact. energy: -1.007 local terms energy: -162.762819 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -31.492 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -477.103172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.103172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.103172 (E_RNA) where: Base-Base interactions energy: -315.990 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.360 local terms energy: -160.753525 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -18.520 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -459.218574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.218574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.218574 (E_RNA) where: Base-Base interactions energy: -314.203 where: short stacking energy: -134.723 Base-Backbone interact. energy: 2.121 local terms energy: -147.136494 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -20.833 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -325.009999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.009999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.009999 (E_RNA) where: Base-Base interactions energy: -193.270 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.499 local terms energy: -131.241587 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -11.327 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -731.707266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.707266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.707266 (E_RNA) where: Base-Base interactions energy: -494.497 where: short stacking energy: -227.034 Base-Backbone interact. energy: -0.180 local terms energy: -237.030441 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -712.946227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.946227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.946227 (E_RNA) where: Base-Base interactions energy: -490.294 where: short stacking energy: -219.953 Base-Backbone interact. energy: -0.398 local terms energy: -222.253724 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -63.554 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: 306 Temperature: 1.000000 Total energy: -689.495486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.495486 (E_RNA) where: Base-Base interactions energy: -467.236 where: short stacking energy: -222.531 Base-Backbone interact. energy: -0.971 local terms energy: -221.288932 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -59.935 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -626.872834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.872834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.872834 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -190.570 Base-Backbone interact. energy: 0.133 local terms energy: -204.259498 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -618.575748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575748 (E_RNA) where: Base-Base interactions energy: -444.829 where: short stacking energy: -183.508 Base-Backbone interact. energy: -0.696 local terms energy: -173.050779 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -534.768491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768491 (E_RNA) where: Base-Base interactions energy: -357.769 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.297 local terms energy: -176.702373 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -17.562 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -502.497543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.497543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497543 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.412 local terms energy: -168.702613 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -40.480 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -491.938979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.938979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.938979 (E_RNA) where: Base-Base interactions energy: -318.497 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.045 local terms energy: -173.397248 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -32.050 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -466.423208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.423208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423208 (E_RNA) where: Base-Base interactions energy: -325.839 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.349 local terms energy: -140.235117 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -350.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.709809 (E_RNA) where: Base-Base interactions energy: -190.330 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.577 local terms energy: -159.802745 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -738.077723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.077723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.077723 (E_RNA) where: Base-Base interactions energy: -494.783 where: short stacking energy: -228.352 Base-Backbone interact. energy: -0.833 local terms energy: -242.461311 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -69.592 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: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -707.530135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.530135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.530135 (E_RNA) where: Base-Base interactions energy: -486.228 where: short stacking energy: -230.207 Base-Backbone interact. energy: 0.166 local terms energy: -221.468220 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -68.187 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -691.680517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.680517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.680517 (E_RNA) where: Base-Base interactions energy: -473.782 where: short stacking energy: -201.363 Base-Backbone interact. energy: -1.131 local terms energy: -216.767467 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -633.837527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.837527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.837527 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -183.255 Base-Backbone interact. energy: 0.406 local terms energy: -184.670606 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -43.612 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -621.131226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.131226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.131226 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -184.614 Base-Backbone interact. energy: -0.321 local terms energy: -206.745234 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -538.794467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794467 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -160.656 Base-Backbone interact. energy: -1.059 local terms energy: -181.355900 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -40.578 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -524.277747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.277747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.277747 (E_RNA) where: Base-Base interactions energy: -337.865 where: short stacking energy: -157.290 Base-Backbone interact. energy: 1.106 local terms energy: -187.519189 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -492.809058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.809058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809058 (E_RNA) where: Base-Base interactions energy: -329.256 where: short stacking energy: -150.598 Base-Backbone interact. energy: 1.194 local terms energy: -164.747131 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -470.694102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.694102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.694102 (E_RNA) where: Base-Base interactions energy: -305.405 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.293 local terms energy: -164.996510 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -32.074 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -352.618106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.618106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.618106 (E_RNA) where: Base-Base interactions energy: -208.973 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.309 local terms energy: -143.336155 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -23.068 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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -744.863788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.863788 (E_RNA) where: Base-Base interactions energy: -507.048 where: short stacking energy: -235.426 Base-Backbone interact. energy: -0.187 local terms energy: -237.628197 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -700.917165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.917165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.917165 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -229.504 Base-Backbone interact. energy: 0.066 local terms energy: -218.361413 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -63.319 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: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -711.161109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.161109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.161109 (E_RNA) where: Base-Base interactions energy: -494.789 where: short stacking energy: -218.742 Base-Backbone interact. energy: -0.601 local terms energy: -215.771275 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -664.578311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.578311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.578311 (E_RNA) where: Base-Base interactions energy: -464.776 where: short stacking energy: -201.191 Base-Backbone interact. energy: -0.513 local terms energy: -199.289356 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -54.050 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -610.256007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256007 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -190.450 Base-Backbone interact. energy: 0.624 local terms energy: -198.223615 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -44.509 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -535.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341064 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.326 local terms energy: -182.121384 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -38.165 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: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -501.347894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.347894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.347894 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -144.876 Base-Backbone interact. energy: -1.054 local terms energy: -181.591801 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -495.153125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.153125 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.287 local terms energy: -173.411557 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -472.646921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.646921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.646921 (E_RNA) where: Base-Base interactions energy: -324.876 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.833 local terms energy: -146.937469 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -27.765 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -371.989911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989911 (E_RNA) where: Base-Base interactions energy: -222.145 where: short stacking energy: -105.713 Base-Backbone interact. energy: -0.861 local terms energy: -148.984332 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -15.073 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: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -731.497247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.497247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.497247 (E_RNA) where: Base-Base interactions energy: -493.858 where: short stacking energy: -232.746 Base-Backbone interact. energy: -0.034 local terms energy: -237.605172 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -69.561 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -715.431579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.431579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.431579 (E_RNA) where: Base-Base interactions energy: -488.348 where: short stacking energy: -226.321 Base-Backbone interact. energy: -0.535 local terms energy: -226.547657 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -693.741954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.741954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.741954 (E_RNA) where: Base-Base interactions energy: -489.482 where: short stacking energy: -228.028 Base-Backbone interact. energy: -0.328 local terms energy: -203.932576 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -61.563 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -648.790079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.790079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.790079 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -201.318 Base-Backbone interact. energy: 0.621 local terms energy: -207.433351 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -55.541 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -652.808091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.808091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.808091 (E_RNA) where: Base-Base interactions energy: -449.834 where: short stacking energy: -203.313 Base-Backbone interact. energy: 0.546 local terms energy: -203.519550 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -537.600434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600434 (E_RNA) where: Base-Base interactions energy: -354.148 where: short stacking energy: -151.425 Base-Backbone interact. energy: 0.183 local terms energy: -183.635113 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -492.035699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.035699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.035699 (E_RNA) where: Base-Base interactions energy: -325.108 where: short stacking energy: -138.692 Base-Backbone interact. energy: -1.454 local terms energy: -165.474318 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -31.248 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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -481.189890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.189890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189890 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.373 local terms energy: -155.649353 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -497.264817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.264817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.264817 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.547 local terms energy: -154.648272 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -21.590 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: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -422.039360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.039360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.039360 (E_RNA) where: Base-Base interactions energy: -267.328 where: short stacking energy: -117.262 Base-Backbone interact. energy: 1.484 local terms energy: -156.195269 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -719.853457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.853457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.853457 (E_RNA) where: Base-Base interactions energy: -486.931 where: short stacking energy: -230.724 Base-Backbone interact. energy: -0.078 local terms energy: -232.844495 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -735.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.036089 (E_RNA) where: Base-Base interactions energy: -502.637 where: short stacking energy: -229.482 Base-Backbone interact. energy: -0.120 local terms energy: -232.279080 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -645.950616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.950616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.950616 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -191.317 Base-Backbone interact. energy: -1.019 local terms energy: -212.563284 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -51.648 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -684.117947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.117947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.117947 (E_RNA) where: Base-Base interactions energy: -463.575 where: short stacking energy: -218.818 Base-Backbone interact. energy: -0.146 local terms energy: -220.397382 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -63.908 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -647.444219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.444219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.444219 (E_RNA) where: Base-Base interactions energy: -448.179 where: short stacking energy: -186.031 Base-Backbone interact. energy: -1.176 local terms energy: -198.089514 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -522.737083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.737083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.737083 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.606 local terms energy: -172.660509 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -30.515 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -524.000635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000635 (E_RNA) where: Base-Base interactions energy: -349.377 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.512 local terms energy: -174.111030 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -496.127231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127231 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.390 local terms energy: -161.955861 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -480.931905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.931905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.931905 (E_RNA) where: Base-Base interactions energy: -321.698 where: short stacking energy: -138.929 Base-Backbone interact. energy: 0.034 local terms energy: -159.267476 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -35.587 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -440.232334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.232334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.232334 (E_RNA) where: Base-Base interactions energy: -306.293 where: short stacking energy: -137.008 Base-Backbone interact. energy: -0.408 local terms energy: -133.531718 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -23.958 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -734.459650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.459650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.459650 (E_RNA) where: Base-Base interactions energy: -509.311 where: short stacking energy: -234.365 Base-Backbone interact. energy: -0.249 local terms energy: -224.899985 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -62.569 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -719.452230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.452230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.452230 (E_RNA) where: Base-Base interactions energy: -490.501 where: short stacking energy: -233.150 Base-Backbone interact. energy: -0.924 local terms energy: -228.027786 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -33.182 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -663.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.980826 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -206.667 Base-Backbone interact. energy: -1.139 local terms energy: -222.127631 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -54.824 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -679.897886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.897886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.897886 (E_RNA) where: Base-Base interactions energy: -480.439 where: short stacking energy: -203.016 Base-Backbone interact. energy: -0.304 local terms energy: -199.155099 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -666.692247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.692247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.692247 (E_RNA) where: Base-Base interactions energy: -465.605 where: short stacking energy: -211.631 Base-Backbone interact. energy: -0.588 local terms energy: -200.498923 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -57.303 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -542.243604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.243604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.243604 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -152.856 Base-Backbone interact. energy: 0.215 local terms energy: -161.649307 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -40.971 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: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -503.497702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.497702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.497702 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -159.145 Base-Backbone interact. energy: 1.122 local terms energy: -163.958296 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -37.835 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -494.210939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210939 (E_RNA) where: Base-Base interactions energy: -338.316 where: short stacking energy: -150.060 Base-Backbone interact. energy: -1.314 local terms energy: -154.580821 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -438.751645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.751645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.751645 (E_RNA) where: Base-Base interactions energy: -286.709 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.570 local terms energy: -151.472409 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -31.159 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -431.050276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.050276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.050276 (E_RNA) where: Base-Base interactions energy: -278.868 where: short stacking energy: -110.892 Base-Backbone interact. energy: 2.883 local terms energy: -155.065290 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -24.284 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -735.499292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.499292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.499292 (E_RNA) where: Base-Base interactions energy: -496.445 where: short stacking energy: -231.374 Base-Backbone interact. energy: -1.118 local terms energy: -237.936185 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -67.346 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -730.179551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.179551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.179551 (E_RNA) where: Base-Base interactions energy: -499.718 where: short stacking energy: -230.227 Base-Backbone interact. energy: 0.363 local terms energy: -230.824667 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -62.571 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: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -710.061555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.061555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.061555 (E_RNA) where: Base-Base interactions energy: -495.466 where: short stacking energy: -220.127 Base-Backbone interact. energy: -0.148 local terms energy: -214.447922 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -60.319 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -637.468254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.468254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.468254 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -195.696 Base-Backbone interact. energy: -1.074 local terms energy: -196.147932 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -58.628 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -663.768479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.768479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.768479 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -212.352 Base-Backbone interact. energy: -0.521 local terms energy: -217.801810 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -550.231670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.231670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231670 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -171.938 Base-Backbone interact. energy: 1.746 local terms energy: -179.700260 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -45.004 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: 312 Temperature: 1.200000 Total energy: -518.972718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.972718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972718 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -155.079 Base-Backbone interact. energy: 0.681 local terms energy: -175.232813 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -523.210994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210994 (E_RNA) where: Base-Base interactions energy: -352.408 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.612 local terms energy: -170.191040 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -463.502556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.502556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502556 (E_RNA) where: Base-Base interactions energy: -308.652 where: short stacking energy: -138.393 Base-Backbone interact. energy: 0.823 local terms energy: -155.673846 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -23.498 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -416.063959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.063959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.063959 (E_RNA) where: Base-Base interactions energy: -250.257 where: short stacking energy: -125.450 Base-Backbone interact. energy: -1.148 local terms energy: -164.658661 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -745.977910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.977910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.977910 (E_RNA) where: Base-Base interactions energy: -503.674 where: short stacking energy: -239.010 Base-Backbone interact. energy: 0.464 local terms energy: -242.768463 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -731.845102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.845102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.845102 (E_RNA) where: Base-Base interactions energy: -498.197 where: short stacking energy: -227.801 Base-Backbone interact. energy: -0.734 local terms energy: -232.913779 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -694.968799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.968799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.968799 (E_RNA) where: Base-Base interactions energy: -489.988 where: short stacking energy: -209.959 Base-Backbone interact. energy: -0.035 local terms energy: -204.946043 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -60.040 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -678.449089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.449089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.449089 (E_RNA) where: Base-Base interactions energy: -465.613 where: short stacking energy: -218.032 Base-Backbone interact. energy: -0.308 local terms energy: -212.528839 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -58.247 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -645.053391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.053391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.053391 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -197.660 Base-Backbone interact. energy: -0.066 local terms energy: -202.829549 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -533.136592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.136592 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.464 local terms energy: -168.120370 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -34.847 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -518.900134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.900134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.900134 (E_RNA) where: Base-Base interactions energy: -356.370 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.260 local terms energy: -162.270226 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -35.364 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -499.026219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.026219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026219 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.693 local terms energy: -164.519254 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -35.220 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -455.570480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.570480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.570480 (E_RNA) where: Base-Base interactions energy: -309.437 where: short stacking energy: -138.030 Base-Backbone interact. energy: -2.465 local terms energy: -143.667755 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -376.999601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.999601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.999601 (E_RNA) where: Base-Base interactions energy: -223.087 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.982 local terms energy: -152.930456 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -18.460 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -726.616659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.616659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.616659 (E_RNA) where: Base-Base interactions energy: -486.296 where: short stacking energy: -224.257 Base-Backbone interact. energy: -0.257 local terms energy: -240.063445 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -67.623 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: 314 Temperature: 0.950000 Total energy: -715.641649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.641649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.641649 (E_RNA) where: Base-Base interactions energy: -485.225 where: short stacking energy: -229.109 Base-Backbone interact. energy: -0.015 local terms energy: -230.401572 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -688.284484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.284484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.284484 (E_RNA) where: Base-Base interactions energy: -485.000 where: short stacking energy: -200.961 Base-Backbone interact. energy: -0.398 local terms energy: -202.885824 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -669.286923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.286923 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -192.850 Base-Backbone interact. energy: -0.628 local terms energy: -225.079364 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -59.582 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: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -660.977632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.977632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.977632 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -197.052 Base-Backbone interact. energy: -0.939 local terms energy: -215.073986 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -530.258538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.258538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258538 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.786 local terms energy: -183.104337 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -35.545 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -529.122995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.122995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.122995 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.505 local terms energy: -173.332446 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -511.661986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661986 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.664 local terms energy: -163.713621 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -466.606099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.606099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.606099 (E_RNA) where: Base-Base interactions energy: -305.677 where: short stacking energy: -138.314 Base-Backbone interact. energy: 3.041 local terms energy: -163.969944 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -406.092966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.092966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.092966 (E_RNA) where: Base-Base interactions energy: -252.819 where: short stacking energy: -106.274 Base-Backbone interact. energy: -0.569 local terms energy: -152.705385 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -26.964 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: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -733.723620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.723620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.723620 (E_RNA) where: Base-Base interactions energy: -495.302 where: short stacking energy: -235.864 Base-Backbone interact. energy: -0.694 local terms energy: -237.727612 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -40.097 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -710.584920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.584920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.584920 (E_RNA) where: Base-Base interactions energy: -487.413 where: short stacking energy: -234.097 Base-Backbone interact. energy: -0.280 local terms energy: -222.891236 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -703.640564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.640564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.640564 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -205.570 Base-Backbone interact. energy: -0.378 local terms energy: -218.709275 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -62.376 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -655.087366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.087366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.087366 (E_RNA) where: Base-Base interactions energy: -461.962 where: short stacking energy: -200.663 Base-Backbone interact. energy: -0.830 local terms energy: -192.295597 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -675.474082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.474082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.474082 (E_RNA) where: Base-Base interactions energy: -462.489 where: short stacking energy: -213.076 Base-Backbone interact. energy: 0.264 local terms energy: -213.248325 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -61.264 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: 315 Temperature: 1.150000 Total energy: -544.265136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.265136 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.493 local terms energy: -176.683184 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -543.159381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159381 (E_RNA) where: Base-Base interactions energy: -357.529 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.166 local terms energy: -185.464704 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -488.408454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.408454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.408454 (E_RNA) where: Base-Base interactions energy: -314.887 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.506 local terms energy: -173.014956 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -34.980 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -490.281436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.281436 (E_RNA) where: Base-Base interactions energy: -312.389 where: short stacking energy: -127.491 Base-Backbone interact. energy: -2.946 local terms energy: -174.946425 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -423.440548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.440548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.440548 (E_RNA) where: Base-Base interactions energy: -267.297 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.528 local terms energy: -155.615588 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -728.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.306259 (E_RNA) where: Base-Base interactions energy: -494.539 where: short stacking energy: -232.313 Base-Backbone interact. energy: -0.168 local terms energy: -233.599830 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -699.856122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.856122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.856122 (E_RNA) where: Base-Base interactions energy: -467.134 where: short stacking energy: -214.851 Base-Backbone interact. energy: -0.084 local terms energy: -232.637296 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -63.093 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -707.086188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.086188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.086188 (E_RNA) where: Base-Base interactions energy: -472.960 where: short stacking energy: -226.436 Base-Backbone interact. energy: -0.697 local terms energy: -233.428873 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -64.002 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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -666.988235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.988235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.988235 (E_RNA) where: Base-Base interactions energy: -473.265 where: short stacking energy: -202.377 Base-Backbone interact. energy: -0.223 local terms energy: -193.500283 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -54.790 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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -670.208479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.208479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.208479 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -197.501 Base-Backbone interact. energy: -0.198 local terms energy: -218.430333 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -53.240 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -537.577893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577893 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.370 local terms energy: -184.391495 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -43.738 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -516.231009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.231009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231009 (E_RNA) where: Base-Base interactions energy: -348.099 where: short stacking energy: -171.988 Base-Backbone interact. energy: -1.415 local terms energy: -166.717218 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -36.830 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -497.517560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517560 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -142.728 Base-Backbone interact. energy: 0.595 local terms energy: -165.755907 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -36.269 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -508.346825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346825 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -144.026 Base-Backbone interact. energy: 1.577 local terms energy: -177.513269 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -38.686 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -401.421352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.421352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.421352 (E_RNA) where: Base-Base interactions energy: -253.177 where: short stacking energy: -113.202 Base-Backbone interact. energy: -0.061 local terms energy: -148.183215 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -23.718 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -730.697990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.697990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.697990 (E_RNA) where: Base-Base interactions energy: -500.333 where: short stacking energy: -241.014 Base-Backbone interact. energy: 0.373 local terms energy: -230.738026 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -722.461361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.461361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.461361 (E_RNA) where: Base-Base interactions energy: -489.949 where: short stacking energy: -228.603 Base-Backbone interact. energy: -0.711 local terms energy: -231.802012 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -64.985 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -672.837620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.837620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.837620 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -205.742 Base-Backbone interact. energy: -1.095 local terms energy: -220.580076 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -63.339 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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -695.052282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.052282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.052282 (E_RNA) where: Base-Base interactions energy: -475.396 where: short stacking energy: -226.175 Base-Backbone interact. energy: 1.124 local terms energy: -220.780218 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -664.818614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.818614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.818614 (E_RNA) where: Base-Base interactions energy: -455.220 where: short stacking energy: -210.790 Base-Backbone interact. energy: -0.160 local terms energy: -209.438610 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -63.228 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -529.286184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286184 (E_RNA) where: Base-Base interactions energy: -352.304 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.077 local terms energy: -176.905234 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -502.142024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.142024 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -144.277 Base-Backbone interact. energy: 0.651 local terms energy: -162.572995 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -29.908 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: 317 Temperature: 1.250000 Total energy: -510.119950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.119950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.119950 (E_RNA) where: Base-Base interactions energy: -346.049 where: short stacking energy: -161.065 Base-Backbone interact. energy: 2.697 local terms energy: -166.768529 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -38.997 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -482.043494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.043494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.043494 (E_RNA) where: Base-Base interactions energy: -319.837 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.423 local terms energy: -161.783672 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -375.138938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.138938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.138938 (E_RNA) where: Base-Base interactions energy: -244.782 where: short stacking energy: -108.467 Base-Backbone interact. energy: 1.623 local terms energy: -131.979851 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -16.476 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -729.188662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.188662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.188662 (E_RNA) where: Base-Base interactions energy: -498.091 where: short stacking energy: -235.209 Base-Backbone interact. energy: -0.295 local terms energy: -230.802431 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -72.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -721.138926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.138926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.138926 (E_RNA) where: Base-Base interactions energy: -489.602 where: short stacking energy: -234.714 Base-Backbone interact. energy: -0.364 local terms energy: -231.172539 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -67.135 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: 318 Temperature: 1.000000 Total energy: -688.312740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.312740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.312740 (E_RNA) where: Base-Base interactions energy: -480.598 where: short stacking energy: -226.462 Base-Backbone interact. energy: -0.725 local terms energy: -206.990153 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -60.881 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -659.646820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.646820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.646820 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -208.452 Base-Backbone interact. energy: -0.135 local terms energy: -220.072745 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -61.204 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -671.638734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.638734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.638734 (E_RNA) where: Base-Base interactions energy: -466.589 where: short stacking energy: -207.292 Base-Backbone interact. energy: -1.305 local terms energy: -203.744310 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -59.876 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: 318 Temperature: 1.150000 Total energy: -524.519875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.519875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.519875 (E_RNA) where: Base-Base interactions energy: -339.057 where: short stacking energy: -147.757 Base-Backbone interact. energy: 0.709 local terms energy: -186.171759 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -32.269 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -526.135130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.135130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135130 (E_RNA) where: Base-Base interactions energy: -332.446 where: short stacking energy: -148.377 Base-Backbone interact. energy: -0.180 local terms energy: -193.509386 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -44.403 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -516.430695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.430695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.430695 (E_RNA) where: Base-Base interactions energy: -343.892 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.109 local terms energy: -172.430144 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -44.098 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -497.413770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.413770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.413770 (E_RNA) where: Base-Base interactions energy: -323.243 where: short stacking energy: -145.298 Base-Backbone interact. energy: 1.462 local terms energy: -175.632455 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -31.792 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -418.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.320102 (E_RNA) where: Base-Base interactions energy: -255.669 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.627 local terms energy: -162.024483 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -25.317 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -736.425409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.425409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.425409 (E_RNA) where: Base-Base interactions energy: -508.551 where: short stacking energy: -241.890 Base-Backbone interact. energy: -0.381 local terms energy: -227.493614 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -719.588234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.588234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.588234 (E_RNA) where: Base-Base interactions energy: -489.892 where: short stacking energy: -231.323 Base-Backbone interact. energy: -0.231 local terms energy: -229.465150 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -693.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.743898 (E_RNA) where: Base-Base interactions energy: -476.806 where: short stacking energy: -227.190 Base-Backbone interact. energy: -0.531 local terms energy: -216.406017 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -62.647 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -671.426652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.426652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.426652 (E_RNA) where: Base-Base interactions energy: -457.547 where: short stacking energy: -202.428 Base-Backbone interact. energy: -1.018 local terms energy: -212.862267 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -53.886 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -651.958572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.958572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.958572 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -197.641 Base-Backbone interact. energy: -0.162 local terms energy: -207.172408 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -531.836246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.836246 (E_RNA) where: Base-Base interactions energy: -354.214 where: short stacking energy: -169.176 Base-Backbone interact. energy: 1.182 local terms energy: -178.803785 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -501.241681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.241681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241681 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.325 local terms energy: -171.639037 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -496.448159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.448159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.448159 (E_RNA) where: Base-Base interactions energy: -338.253 where: short stacking energy: -141.994 Base-Backbone interact. energy: 2.001 local terms energy: -160.196780 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -487.490423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.490423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.490423 (E_RNA) where: Base-Base interactions energy: -327.124 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.418 local terms energy: -159.948643 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -31.792 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: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -366.803186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.803186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.803186 (E_RNA) where: Base-Base interactions energy: -219.325 where: short stacking energy: -88.479 Base-Backbone interact. energy: 0.078 local terms energy: -147.555644 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -731.580483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.580483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.580483 (E_RNA) where: Base-Base interactions energy: -489.014 where: short stacking energy: -238.021 Base-Backbone interact. energy: -0.666 local terms energy: -241.899925 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -72.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -730.590870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.590870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.590870 (E_RNA) where: Base-Base interactions energy: -503.177 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.128 local terms energy: -227.285652 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -66.332 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -688.455971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.455971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.455971 (E_RNA) where: Base-Base interactions energy: -471.412 where: short stacking energy: -222.542 Base-Backbone interact. energy: -1.056 local terms energy: -215.988150 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -694.003563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.003563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.003563 (E_RNA) where: Base-Base interactions energy: -478.508 where: short stacking energy: -218.525 Base-Backbone interact. energy: -0.077 local terms energy: -215.418717 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -653.273565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.273565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.273565 (E_RNA) where: Base-Base interactions energy: -455.108 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.001 local terms energy: -198.164774 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -30.917 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -522.967968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.967968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.967968 (E_RNA) where: Base-Base interactions energy: -348.269 where: short stacking energy: -162.466 Base-Backbone interact. energy: 0.776 local terms energy: -175.475451 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -34.601 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -501.578395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578395 (E_RNA) where: Base-Base interactions energy: -329.854 where: short stacking energy: -151.268 Base-Backbone interact. energy: 2.875 local terms energy: -174.599343 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -498.295869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.295869 (E_RNA) where: Base-Base interactions energy: -310.552 where: short stacking energy: -124.700 Base-Backbone interact. energy: -1.296 local terms energy: -186.447908 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -30.472 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -489.922810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.922810 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -147.105 Base-Backbone interact. energy: 0.423 local terms energy: -146.676721 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -380.755424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.755424 (E_RNA) where: Base-Base interactions energy: -233.576 where: short stacking energy: -102.106 Base-Backbone interact. energy: -0.274 local terms energy: -146.905065 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.467 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: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -717.016642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.016642 (E_RNA) where: Base-Base interactions energy: -475.673 where: short stacking energy: -228.299 Base-Backbone interact. energy: -1.712 local terms energy: -239.631646 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -67.736 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: 321 Temperature: 0.950000 Total energy: -717.506251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.506251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.506251 (E_RNA) where: Base-Base interactions energy: -483.129 where: short stacking energy: -235.149 Base-Backbone interact. energy: -0.015 local terms energy: -234.362240 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -685.144433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.144433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.144433 (E_RNA) where: Base-Base interactions energy: -466.118 where: short stacking energy: -214.866 Base-Backbone interact. energy: -0.137 local terms energy: -218.889683 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -60.583 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -692.761509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.761509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.761509 (E_RNA) where: Base-Base interactions energy: -467.473 where: short stacking energy: -216.613 Base-Backbone interact. energy: -0.360 local terms energy: -224.928865 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -665.459104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.459104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.459104 (E_RNA) where: Base-Base interactions energy: -451.881 where: short stacking energy: -209.804 Base-Backbone interact. energy: -0.082 local terms energy: -213.496174 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -524.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309424 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.429 local terms energy: -177.677648 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -44.169 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -502.114445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.114445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.114445 (E_RNA) where: Base-Base interactions energy: -336.410 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.277 local terms energy: -165.427742 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -512.228683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.228683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.228683 (E_RNA) where: Base-Base interactions energy: -334.808 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.579 local terms energy: -176.841452 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -39.050 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -466.700453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.700453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.700453 (E_RNA) where: Base-Base interactions energy: -309.920 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.795 local terms energy: -155.985440 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -23.554 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -416.143053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.143053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.143053 (E_RNA) where: Base-Base interactions energy: -260.503 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.138 local terms energy: -155.501629 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -22.980 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: 322 Temperature: 0.900000 Total energy: -732.413737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.413737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.413737 (E_RNA) where: Base-Base interactions energy: -501.899 where: short stacking energy: -236.958 Base-Backbone interact. energy: -0.896 local terms energy: -229.618291 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -721.222198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.222198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.222198 (E_RNA) where: Base-Base interactions energy: -494.072 where: short stacking energy: -230.448 Base-Backbone interact. energy: -0.149 local terms energy: -227.001267 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -694.817660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.817660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.817660 (E_RNA) where: Base-Base interactions energy: -466.814 where: short stacking energy: -223.927 Base-Backbone interact. energy: 0.759 local terms energy: -228.763431 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -687.115607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.115607 (E_RNA) where: Base-Base interactions energy: -450.302 where: short stacking energy: -207.186 Base-Backbone interact. energy: 1.430 local terms energy: -238.243482 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -67.754 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -653.962335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.962335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.962335 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -204.710 Base-Backbone interact. energy: 0.442 local terms energy: -213.668607 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -58.361 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -506.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.543245 (E_RNA) where: Base-Base interactions energy: -333.860 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.299 local terms energy: -172.384669 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.017 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -512.032815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.032815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.032815 (E_RNA) where: Base-Base interactions energy: -333.082 where: short stacking energy: -148.777 Base-Backbone interact. energy: 0.493 local terms energy: -179.443670 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -29.234 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -505.351996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.351996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.351996 (E_RNA) where: Base-Base interactions energy: -344.442 where: short stacking energy: -145.172 Base-Backbone interact. energy: 0.691 local terms energy: -161.601815 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -453.788312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.788312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.788312 (E_RNA) where: Base-Base interactions energy: -295.023 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.064 local terms energy: -158.701538 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -22.802 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: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -413.155601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.155601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.155601 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -132.103 Base-Backbone interact. energy: 1.089 local terms energy: -138.462491 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -733.623321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.623321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.623321 (E_RNA) where: Base-Base interactions energy: -500.260 where: short stacking energy: -229.187 Base-Backbone interact. energy: -0.878 local terms energy: -232.485998 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -66.316 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -725.769008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.769008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.769008 (E_RNA) where: Base-Base interactions energy: -493.727 where: short stacking energy: -241.472 Base-Backbone interact. energy: -0.058 local terms energy: -231.983714 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -700.099906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.099906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.099906 (E_RNA) where: Base-Base interactions energy: -485.042 where: short stacking energy: -227.285 Base-Backbone interact. energy: -0.102 local terms energy: -214.956019 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -666.981153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.981153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.981153 (E_RNA) where: Base-Base interactions energy: -460.358 where: short stacking energy: -199.644 Base-Backbone interact. energy: -1.378 local terms energy: -205.244429 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -56.911 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -665.080278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.080278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.080278 (E_RNA) where: Base-Base interactions energy: -464.201 where: short stacking energy: -218.658 Base-Backbone interact. energy: 0.485 local terms energy: -201.364031 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -54.816 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -521.292003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.292003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.292003 (E_RNA) where: Base-Base interactions energy: -336.246 where: short stacking energy: -157.010 Base-Backbone interact. energy: 0.245 local terms energy: -185.291300 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -522.856389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.856389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856389 (E_RNA) where: Base-Base interactions energy: -340.890 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.911 local terms energy: -181.055567 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -491.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.031467 (E_RNA) where: Base-Base interactions energy: -322.093 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.230 local terms energy: -168.708356 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -471.299001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.299001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.299001 (E_RNA) where: Base-Base interactions energy: -318.861 where: short stacking energy: -133.736 Base-Backbone interact. energy: 1.493 local terms energy: -153.930869 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -29.852 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -392.046513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.046513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.046513 (E_RNA) where: Base-Base interactions energy: -247.456 where: short stacking energy: -115.227 Base-Backbone interact. energy: 0.080 local terms energy: -144.671035 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -730.647100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.647100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.647100 (E_RNA) where: Base-Base interactions energy: -504.068 where: short stacking energy: -232.575 Base-Backbone interact. energy: -0.221 local terms energy: -226.357952 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -66.710 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -701.522729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.522729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.522729 (E_RNA) where: Base-Base interactions energy: -482.743 where: short stacking energy: -223.926 Base-Backbone interact. energy: -0.309 local terms energy: -218.470379 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -60.401 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -696.463456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.463456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.463456 (E_RNA) where: Base-Base interactions energy: -472.186 where: short stacking energy: -226.242 Base-Backbone interact. energy: -0.054 local terms energy: -224.223060 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -688.893513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.893513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.893513 (E_RNA) where: Base-Base interactions energy: -465.735 where: short stacking energy: -215.746 Base-Backbone interact. energy: -1.212 local terms energy: -221.945908 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -68.024 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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -639.905548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.905548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.905548 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -208.620 Base-Backbone interact. energy: -0.502 local terms energy: -195.087299 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -509.962235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.962235 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.766 local terms energy: -166.210531 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -502.750577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.750577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.750577 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -146.714 Base-Backbone interact. energy: -0.324 local terms energy: -168.277629 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.579 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -489.459741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.459741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459741 (E_RNA) where: Base-Base interactions energy: -339.665 where: short stacking energy: -140.571 Base-Backbone interact. energy: -0.333 local terms energy: -149.461817 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -446.276393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.276393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.276393 (E_RNA) where: Base-Base interactions energy: -297.618 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.330 local terms energy: -148.329097 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -431.228766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.228766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.228766 (E_RNA) where: Base-Base interactions energy: -272.349 where: short stacking energy: -131.604 Base-Backbone interact. energy: 0.189 local terms energy: -159.069247 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -25.693 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: 325 Temperature: 0.900000 Total energy: -747.045513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.045513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.045513 (E_RNA) where: Base-Base interactions energy: -498.890 where: short stacking energy: -238.416 Base-Backbone interact. energy: -2.132 local terms energy: -246.023965 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -726.934096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.934096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.934096 (E_RNA) where: Base-Base interactions energy: -507.612 where: short stacking energy: -242.233 Base-Backbone interact. energy: -0.929 local terms energy: -218.392880 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -34.847 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -699.720344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.720344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.720344 (E_RNA) where: Base-Base interactions energy: -489.206 where: short stacking energy: -220.735 Base-Backbone interact. energy: -0.733 local terms energy: -209.781029 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -686.336474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.336474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.336474 (E_RNA) where: Base-Base interactions energy: -476.126 where: short stacking energy: -218.963 Base-Backbone interact. energy: -0.054 local terms energy: -210.156580 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -668.157281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.157281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.157281 (E_RNA) where: Base-Base interactions energy: -458.963 where: short stacking energy: -209.042 Base-Backbone interact. energy: -0.153 local terms energy: -209.041406 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -541.128083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128083 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.667 local terms energy: -177.842198 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -522.924298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.924298 (E_RNA) where: Base-Base interactions energy: -351.825 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.719 local terms energy: -170.380521 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -34.196 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -538.709719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.709719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.709719 (E_RNA) where: Base-Base interactions energy: -348.673 where: short stacking energy: -161.052 Base-Backbone interact. energy: 0.394 local terms energy: -190.430937 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -44.741 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -476.358700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.358700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.358700 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.378 local terms energy: -153.434315 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -33.061 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -417.016658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.016658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.016658 (E_RNA) where: Base-Base interactions energy: -261.663 where: short stacking energy: -125.631 Base-Backbone interact. energy: 0.476 local terms energy: -155.829117 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -32.281 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: 326 Temperature: 0.900000 Total energy: -743.327922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.327922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.327922 (E_RNA) where: Base-Base interactions energy: -507.762 where: short stacking energy: -242.098 Base-Backbone interact. energy: -0.299 local terms energy: -235.267460 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -731.679013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.679013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.679013 (E_RNA) where: Base-Base interactions energy: -493.189 where: short stacking energy: -233.746 Base-Backbone interact. energy: -0.847 local terms energy: -237.643733 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -69.565 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -708.828060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.828060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.828060 (E_RNA) where: Base-Base interactions energy: -484.846 where: short stacking energy: -231.044 Base-Backbone interact. energy: -0.598 local terms energy: -223.383854 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -65.802 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -667.575426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.575426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.575426 (E_RNA) where: Base-Base interactions energy: -460.311 where: short stacking energy: -210.082 Base-Backbone interact. energy: -0.323 local terms energy: -206.941769 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -664.662926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.662926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.662926 (E_RNA) where: Base-Base interactions energy: -456.053 where: short stacking energy: -201.988 Base-Backbone interact. energy: -0.162 local terms energy: -208.447731 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -58.084 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -547.355864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355864 (E_RNA) where: Base-Base interactions energy: -362.226 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.123 local terms energy: -185.006682 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -537.027594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.027594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027594 (E_RNA) where: Base-Base interactions energy: -362.396 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.286 local terms energy: -174.345823 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -35.280 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -503.672441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.672441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672441 (E_RNA) where: Base-Base interactions energy: -323.758 where: short stacking energy: -145.134 Base-Backbone interact. energy: -1.133 local terms energy: -178.781726 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -39.779 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -477.978993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.978993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.978993 (E_RNA) where: Base-Base interactions energy: -315.730 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.754 local terms energy: -161.495095 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -416.518302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.518302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.518302 (E_RNA) where: Base-Base interactions energy: -258.965 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.910 local terms energy: -156.643601 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -29.529 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -728.500002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.500002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.500002 (E_RNA) where: Base-Base interactions energy: -501.345 where: short stacking energy: -231.533 Base-Backbone interact. energy: -1.007 local terms energy: -226.148410 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -65.350 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -717.781206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.781206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.781206 (E_RNA) where: Base-Base interactions energy: -491.498 where: short stacking energy: -226.918 Base-Backbone interact. energy: -0.704 local terms energy: -225.579466 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -69.432 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -699.044868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.044868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.044868 (E_RNA) where: Base-Base interactions energy: -484.045 where: short stacking energy: -224.084 Base-Backbone interact. energy: -0.131 local terms energy: -214.869015 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -60.180 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: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -690.332625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.332625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.332625 (E_RNA) where: Base-Base interactions energy: -476.198 where: short stacking energy: -220.779 Base-Backbone interact. energy: -0.101 local terms energy: -214.033217 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -64.720 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: 327 Temperature: 1.100000 Total energy: -662.760399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.760399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.760399 (E_RNA) where: Base-Base interactions energy: -458.608 where: short stacking energy: -207.457 Base-Backbone interact. energy: -0.984 local terms energy: -203.168779 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -59.038 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -612.320258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.320258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320258 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -185.625 Base-Backbone interact. energy: 0.831 local terms energy: -190.558026 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -24.865 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -514.003011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.003011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003011 (E_RNA) where: Base-Base interactions energy: -350.085 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.278 local terms energy: -163.640082 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -501.058435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058435 (E_RNA) where: Base-Base interactions energy: -323.513 where: short stacking energy: -150.031 Base-Backbone interact. energy: 0.670 local terms energy: -178.214812 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -472.398331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.398331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.398331 (E_RNA) where: Base-Base interactions energy: -307.804 where: short stacking energy: -130.204 Base-Backbone interact. energy: -1.437 local terms energy: -163.156710 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -402.360156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.360156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.360156 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.494 local terms energy: -154.821033 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -25.259 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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -736.852625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.852625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.852625 (E_RNA) where: Base-Base interactions energy: -508.210 where: short stacking energy: -236.781 Base-Backbone interact. energy: -0.619 local terms energy: -228.024081 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -714.684302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.684302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.684302 (E_RNA) where: Base-Base interactions energy: -482.540 where: short stacking energy: -228.852 Base-Backbone interact. energy: -0.568 local terms energy: -231.577169 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -674.454487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.454487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.454487 (E_RNA) where: Base-Base interactions energy: -470.762 where: short stacking energy: -219.600 Base-Backbone interact. energy: -0.566 local terms energy: -203.126245 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -690.204228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.204228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.204228 (E_RNA) where: Base-Base interactions energy: -464.828 where: short stacking energy: -218.337 Base-Backbone interact. energy: 0.764 local terms energy: -226.139932 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -67.956 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -636.197278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.197278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.197278 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -206.535 Base-Backbone interact. energy: -1.074 local terms energy: -197.655420 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -642.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.470471 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -203.014 Base-Backbone interact. energy: -0.016 local terms energy: -190.981375 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -52.339 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -517.381193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.381193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381193 (E_RNA) where: Base-Base interactions energy: -336.645 where: short stacking energy: -156.984 Base-Backbone interact. energy: 0.815 local terms energy: -181.551052 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -484.270434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.270434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.270434 (E_RNA) where: Base-Base interactions energy: -316.404 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.257 local terms energy: -167.609700 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -31.363 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -487.297977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.297977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.297977 (E_RNA) where: Base-Base interactions energy: -318.525 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.834 local terms energy: -167.939156 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -34.614 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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -391.384664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.384664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.384664 (E_RNA) where: Base-Base interactions energy: -245.012 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.403 local terms energy: -145.969854 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -727.311972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.311972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.311972 (E_RNA) where: Base-Base interactions energy: -490.760 where: short stacking energy: -232.024 Base-Backbone interact. energy: -0.192 local terms energy: -236.359937 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -37.609 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -685.993097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.993097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.993097 (E_RNA) where: Base-Base interactions energy: -462.917 where: short stacking energy: -199.903 Base-Backbone interact. energy: -0.943 local terms energy: -222.133361 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -54.378 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: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -713.290790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.290790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.290790 (E_RNA) where: Base-Base interactions energy: -490.833 where: short stacking energy: -233.140 Base-Backbone interact. energy: -0.004 local terms energy: -222.453149 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -31.186 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -670.807635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.807635 (E_RNA) where: Base-Base interactions energy: -459.032 where: short stacking energy: -201.633 Base-Backbone interact. energy: -0.389 local terms energy: -211.386498 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -60.717 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -618.094364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.094364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.094364 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -189.558 Base-Backbone interact. energy: -0.356 local terms energy: -192.193208 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -651.883711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.883711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.883711 (E_RNA) where: Base-Base interactions energy: -454.118 where: short stacking energy: -210.159 Base-Backbone interact. energy: -0.380 local terms energy: -197.386065 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -507.477017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.477017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.477017 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -145.326 Base-Backbone interact. energy: -1.332 local terms energy: -164.076898 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -508.569728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.569728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569728 (E_RNA) where: Base-Base interactions energy: -341.599 where: short stacking energy: -145.838 Base-Backbone interact. energy: -1.090 local terms energy: -165.880729 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -501.876473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.876473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.876473 (E_RNA) where: Base-Base interactions energy: -337.374 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.489 local terms energy: -164.013174 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -40.572 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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -427.037620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.037620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.037620 (E_RNA) where: Base-Base interactions energy: -281.997 where: short stacking energy: -128.098 Base-Backbone interact. energy: -0.616 local terms energy: -144.424583 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -724.488794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.488794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.488794 (E_RNA) where: Base-Base interactions energy: -498.812 where: short stacking energy: -232.258 Base-Backbone interact. energy: -1.827 local terms energy: -223.850041 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -67.949 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -712.919724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.919724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.919724 (E_RNA) where: Base-Base interactions energy: -488.127 where: short stacking energy: -225.886 Base-Backbone interact. energy: -0.043 local terms energy: -224.749396 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -705.351206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.351206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.351206 (E_RNA) where: Base-Base interactions energy: -484.281 where: short stacking energy: -223.787 Base-Backbone interact. energy: -0.713 local terms energy: -220.356549 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -670.333840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.333840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.333840 (E_RNA) where: Base-Base interactions energy: -474.232 where: short stacking energy: -220.239 Base-Backbone interact. energy: -0.288 local terms energy: -195.813757 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -63.908 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -657.621612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.621612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.621612 (E_RNA) where: Base-Base interactions energy: -462.038 where: short stacking energy: -210.280 Base-Backbone interact. energy: -0.887 local terms energy: -194.696881 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -50.560 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -593.293287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293287 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -184.968 Base-Backbone interact. energy: -0.513 local terms energy: -192.554217 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -509.396400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.396400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396400 (E_RNA) where: Base-Base interactions energy: -340.704 where: short stacking energy: -159.398 Base-Backbone interact. energy: 0.211 local terms energy: -168.903080 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -33.586 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -521.145237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145237 (E_RNA) where: Base-Base interactions energy: -345.155 where: short stacking energy: -159.765 Base-Backbone interact. energy: -1.657 local terms energy: -174.333090 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -43.890 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -496.636929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.636929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.636929 (E_RNA) where: Base-Base interactions energy: -341.488 where: short stacking energy: -141.636 Base-Backbone interact. energy: 0.415 local terms energy: -155.564018 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -426.773244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.773244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.773244 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -133.098 Base-Backbone interact. energy: 0.760 local terms energy: -166.087913 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -20.105 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -726.865041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.865041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.865041 (E_RNA) where: Base-Base interactions energy: -492.342 where: short stacking energy: -233.009 Base-Backbone interact. energy: -0.488 local terms energy: -234.035567 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -64.489 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -733.609586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.609586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.609586 (E_RNA) where: Base-Base interactions energy: -504.633 where: short stacking energy: -234.404 Base-Backbone interact. energy: -1.352 local terms energy: -227.623921 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -702.308851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.308851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.308851 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -219.640 Base-Backbone interact. energy: -0.219 local terms energy: -222.766811 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -674.928942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.928942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.928942 (E_RNA) where: Base-Base interactions energy: -458.957 where: short stacking energy: -214.149 Base-Backbone interact. energy: 0.274 local terms energy: -216.245794 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -61.106 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: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -672.385204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.385204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.385204 (E_RNA) where: Base-Base interactions energy: -462.080 where: short stacking energy: -214.570 Base-Backbone interact. energy: -0.177 local terms energy: -210.128425 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -37.417 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -599.380187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380187 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -170.561 Base-Backbone interact. energy: 1.167 local terms energy: -205.481899 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -513.069204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.069204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.069204 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -151.282 Base-Backbone interact. energy: 0.092 local terms energy: -164.933171 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -498.827420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.827420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827420 (E_RNA) where: Base-Base interactions energy: -325.088 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.497 local terms energy: -173.241874 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -469.656139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.656139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.656139 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -140.747 Base-Backbone interact. energy: -1.134 local terms energy: -152.144715 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -32.387 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -421.267228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.267228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.267228 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -110.480 Base-Backbone interact. energy: -2.081 local terms energy: -174.753021 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -730.565752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.565752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.565752 (E_RNA) where: Base-Base interactions energy: -486.726 where: short stacking energy: -231.265 Base-Backbone interact. energy: -0.596 local terms energy: -243.244131 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -68.109 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -719.639043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.639043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.639043 (E_RNA) where: Base-Base interactions energy: -488.197 where: short stacking energy: -227.145 Base-Backbone interact. energy: -0.528 local terms energy: -230.913193 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -61.547 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -698.506309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.506309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.506309 (E_RNA) where: Base-Base interactions energy: -468.236 where: short stacking energy: -221.174 Base-Backbone interact. energy: -0.771 local terms energy: -229.499144 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -69.126 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -698.302122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.302122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.302122 (E_RNA) where: Base-Base interactions energy: -474.580 where: short stacking energy: -221.681 Base-Backbone interact. energy: -0.441 local terms energy: -223.281031 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -671.247861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.247861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.247861 (E_RNA) where: Base-Base interactions energy: -470.582 where: short stacking energy: -208.824 Base-Backbone interact. energy: -0.319 local terms energy: -200.346168 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -53.613 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -613.438111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438111 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -178.932 Base-Backbone interact. energy: -0.485 local terms energy: -198.036563 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -495.057137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.057137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.057137 (E_RNA) where: Base-Base interactions energy: -312.996 where: short stacking energy: -135.826 Base-Backbone interact. energy: -1.559 local terms energy: -180.502216 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -34.034 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -504.504160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.504160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504160 (E_RNA) where: Base-Base interactions energy: -331.822 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.148 local terms energy: -172.534020 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -483.227671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.227671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.227671 (E_RNA) where: Base-Base interactions energy: -327.670 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.761 local terms energy: -154.796172 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -416.892842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.892842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.892842 (E_RNA) where: Base-Base interactions energy: -284.225 where: short stacking energy: -123.220 Base-Backbone interact. energy: 2.217 local terms energy: -134.885393 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -27.916 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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -738.480491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.480491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.480491 (E_RNA) where: Base-Base interactions energy: -505.664 where: short stacking energy: -241.954 Base-Backbone interact. energy: -0.524 local terms energy: -232.291942 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -698.927538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.927538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.927538 (E_RNA) where: Base-Base interactions energy: -483.542 where: short stacking energy: -219.579 Base-Backbone interact. energy: -0.356 local terms energy: -215.030092 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -704.376148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.376148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.376148 (E_RNA) where: Base-Base interactions energy: -483.200 where: short stacking energy: -233.738 Base-Backbone interact. energy: -0.339 local terms energy: -220.836839 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -675.992305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.992305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.992305 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -216.538 Base-Backbone interact. energy: -1.896 local terms energy: -200.677171 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -659.250363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.250363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.250363 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -204.489 Base-Backbone interact. energy: -0.007 local terms energy: -211.879377 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -614.827254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.827254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827254 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -192.826 Base-Backbone interact. energy: -0.325 local terms energy: -200.371676 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -523.818786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.818786 (E_RNA) where: Base-Base interactions energy: -359.716 where: short stacking energy: -151.520 Base-Backbone interact. energy: 0.329 local terms energy: -164.432319 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -504.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909064 (E_RNA) where: Base-Base interactions energy: -342.818 where: short stacking energy: -154.845 Base-Backbone interact. energy: 0.997 local terms energy: -163.087259 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -32.428 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -478.934740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.934740 (E_RNA) where: Base-Base interactions energy: -319.670 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.678 local terms energy: -158.586878 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -444.170033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.170033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.170033 (E_RNA) where: Base-Base interactions energy: -292.830 where: short stacking energy: -116.116 Base-Backbone interact. energy: 2.707 local terms energy: -154.046887 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -702.250545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.250545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.250545 (E_RNA) where: Base-Base interactions energy: -473.134 where: short stacking energy: -213.177 Base-Backbone interact. energy: -0.546 local terms energy: -228.570620 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -56.453 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -708.653231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.653231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.653231 (E_RNA) where: Base-Base interactions energy: -478.173 where: short stacking energy: -217.862 Base-Backbone interact. energy: 0.857 local terms energy: -231.336530 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -677.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.764038 (E_RNA) where: Base-Base interactions energy: -466.250 where: short stacking energy: -211.761 Base-Backbone interact. energy: -1.213 local terms energy: -210.301005 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -60.185 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -676.295601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.295601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.295601 (E_RNA) where: Base-Base interactions energy: -463.858 where: short stacking energy: -217.301 Base-Backbone interact. energy: -0.036 local terms energy: -212.401911 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -63.839 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -645.354457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.354457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.354457 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -208.313 Base-Backbone interact. energy: -0.597 local terms energy: -191.502096 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -637.039683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.039683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.039683 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -197.477 Base-Backbone interact. energy: -0.026 local terms energy: -211.105385 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -511.819524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.819524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819524 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -160.037 Base-Backbone interact. energy: 0.456 local terms energy: -156.576516 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -497.732785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.732785 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -136.984 Base-Backbone interact. energy: -1.293 local terms energy: -173.374954 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -35.450 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -506.235780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.235780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235780 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.268 local terms energy: -160.014854 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -478.304892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.304892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.304892 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -142.762 Base-Backbone interact. energy: -2.522 local terms energy: -162.904168 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -30.571 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -700.718693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.718693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.718693 (E_RNA) where: Base-Base interactions energy: -483.945 where: short stacking energy: -217.876 Base-Backbone interact. energy: 0.408 local terms energy: -217.182110 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -60.287 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -698.630588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.630588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.630588 (E_RNA) where: Base-Base interactions energy: -465.724 where: short stacking energy: -215.108 Base-Backbone interact. energy: -1.071 local terms energy: -231.834983 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -66.792 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -692.145178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.145178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.145178 (E_RNA) where: Base-Base interactions energy: -465.711 where: short stacking energy: -215.217 Base-Backbone interact. energy: -0.197 local terms energy: -226.237168 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -65.010 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -664.044166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.044166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.044166 (E_RNA) where: Base-Base interactions energy: -456.574 where: short stacking energy: -208.487 Base-Backbone interact. energy: -0.641 local terms energy: -206.828885 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -663.743028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.743028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.743028 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -207.656 Base-Backbone interact. energy: -0.339 local terms energy: -214.670636 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -632.817959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.817959 (E_RNA) where: Base-Base interactions energy: -435.991 where: short stacking energy: -195.042 Base-Backbone interact. energy: -0.128 local terms energy: -196.699375 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -53.024 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -520.448325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.448325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.448325 (E_RNA) where: Base-Base interactions energy: -349.844 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.137 local terms energy: -170.467515 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -28.478 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -514.767182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.767182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.767182 (E_RNA) where: Base-Base interactions energy: -347.568 where: short stacking energy: -149.584 Base-Backbone interact. energy: 0.794 local terms energy: -167.993115 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -34.171 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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -507.381467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.381467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381467 (E_RNA) where: Base-Base interactions energy: -345.247 where: short stacking energy: -152.504 Base-Backbone interact. energy: 1.129 local terms energy: -163.263984 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -39.605 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -463.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.613875 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.358 local terms energy: -153.670625 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -33.405 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -724.460070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.460070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.460070 (E_RNA) where: Base-Base interactions energy: -500.868 where: short stacking energy: -231.936 Base-Backbone interact. energy: -0.801 local terms energy: -222.790457 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -64.958 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -695.998204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.998204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.998204 (E_RNA) where: Base-Base interactions energy: -477.150 where: short stacking energy: -212.199 Base-Backbone interact. energy: -0.550 local terms energy: -218.297472 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -677.697003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.697003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.697003 (E_RNA) where: Base-Base interactions energy: -455.307 where: short stacking energy: -214.794 Base-Backbone interact. energy: -0.515 local terms energy: -221.875216 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -678.829984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.829984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.829984 (E_RNA) where: Base-Base interactions energy: -465.713 where: short stacking energy: -214.397 Base-Backbone interact. energy: -1.129 local terms energy: -211.988017 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -666.239170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.239170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.239170 (E_RNA) where: Base-Base interactions energy: -447.472 where: short stacking energy: -208.334 Base-Backbone interact. energy: -0.109 local terms energy: -218.657606 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -54.710 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -630.204858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.204858 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -194.135 Base-Backbone interact. energy: -0.028 local terms energy: -203.679075 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -57.533 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -533.289546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.289546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289546 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -160.903 Base-Backbone interact. energy: 0.974 local terms energy: -168.162204 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -33.745 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -516.904282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.904282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904282 (E_RNA) where: Base-Base interactions energy: -348.524 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.320 local terms energy: -168.059780 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -31.369 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -476.963836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.963836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.963836 (E_RNA) where: Base-Base interactions energy: -317.665 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.151 local terms energy: -159.147574 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -38.165 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -488.328883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.328883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.328883 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -137.716 Base-Backbone interact. energy: 2.594 local terms energy: -174.558814 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -725.777807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.777807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.777807 (E_RNA) where: Base-Base interactions energy: -501.881 where: short stacking energy: -229.014 Base-Backbone interact. energy: -0.675 local terms energy: -223.222378 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -64.340 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -701.373103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.373103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.373103 (E_RNA) where: Base-Base interactions energy: -492.344 where: short stacking energy: -222.872 Base-Backbone interact. energy: -0.157 local terms energy: -208.872744 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -678.262969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.262969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.262969 (E_RNA) where: Base-Base interactions energy: -456.708 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.288 local terms energy: -221.266721 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -663.011361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.011361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.011361 (E_RNA) where: Base-Base interactions energy: -453.708 where: short stacking energy: -208.899 Base-Backbone interact. energy: -0.262 local terms energy: -209.041238 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -27.968 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -653.103215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.103215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.103215 (E_RNA) where: Base-Base interactions energy: -461.748 where: short stacking energy: -208.263 Base-Backbone interact. energy: -0.315 local terms energy: -191.040486 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -31.379 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: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -649.382236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.382236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.382236 (E_RNA) where: Base-Base interactions energy: -455.840 where: short stacking energy: -214.764 Base-Backbone interact. energy: 0.571 local terms energy: -194.112995 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -59.249 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -533.450722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.450722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.450722 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.133 local terms energy: -189.157248 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -496.803948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.803948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.803948 (E_RNA) where: Base-Base interactions energy: -331.218 where: short stacking energy: -154.883 Base-Backbone interact. energy: 0.934 local terms energy: -166.519900 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -472.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.923403 (E_RNA) where: Base-Base interactions energy: -306.766 where: short stacking energy: -130.301 Base-Backbone interact. energy: 0.319 local terms energy: -166.475598 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -478.889028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.889028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.889028 (E_RNA) where: Base-Base interactions energy: -314.652 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.342 local terms energy: -163.895332 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -28.151 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -714.708609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.708609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.708609 (E_RNA) where: Base-Base interactions energy: -493.042 where: short stacking energy: -230.603 Base-Backbone interact. energy: -0.982 local terms energy: -220.684037 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -708.867727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.867727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.867727 (E_RNA) where: Base-Base interactions energy: -483.881 where: short stacking energy: -233.234 Base-Backbone interact. energy: -0.230 local terms energy: -224.757269 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -66.152 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -691.782482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.782482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.782482 (E_RNA) where: Base-Base interactions energy: -487.464 where: short stacking energy: -220.866 Base-Backbone interact. energy: -0.169 local terms energy: -204.149403 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -670.700927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.700927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.700927 (E_RNA) where: Base-Base interactions energy: -466.285 where: short stacking energy: -214.220 Base-Backbone interact. energy: -0.365 local terms energy: -204.050042 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -59.167 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -667.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.995418 (E_RNA) where: Base-Base interactions energy: -466.808 where: short stacking energy: -220.722 Base-Backbone interact. energy: -0.649 local terms energy: -200.539141 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -59.814 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -653.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.959721 (E_RNA) where: Base-Base interactions energy: -451.476 where: short stacking energy: -209.087 Base-Backbone interact. energy: -0.040 local terms energy: -202.443204 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -530.474482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.474482 (E_RNA) where: Base-Base interactions energy: -336.355 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.110 local terms energy: -194.009666 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -46.181 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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -487.887635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.887635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.887635 (E_RNA) where: Base-Base interactions energy: -319.236 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.784 local terms energy: -167.867456 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -28.301 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: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -490.068145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.068145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068145 (E_RNA) where: Base-Base interactions energy: -331.433 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.669 local terms energy: -157.966015 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -27.135 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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -497.064533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.064533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.064533 (E_RNA) where: Base-Base interactions energy: -328.856 where: short stacking energy: -145.682 Base-Backbone interact. energy: -1.038 local terms energy: -167.170353 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -701.640279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.640279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.640279 (E_RNA) where: Base-Base interactions energy: -487.627 where: short stacking energy: -222.195 Base-Backbone interact. energy: 1.031 local terms energy: -215.044520 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -733.696211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.696211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.696211 (E_RNA) where: Base-Base interactions energy: -496.411 where: short stacking energy: -230.739 Base-Backbone interact. energy: -0.262 local terms energy: -237.023780 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -70.826 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -693.959804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.959804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.959804 (E_RNA) where: Base-Base interactions energy: -476.149 where: short stacking energy: -224.774 Base-Backbone interact. energy: -0.426 local terms energy: -217.385496 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -68.037 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -685.877796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.877796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.877796 (E_RNA) where: Base-Base interactions energy: -472.392 where: short stacking energy: -217.136 Base-Backbone interact. energy: -1.239 local terms energy: -212.246440 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -64.284 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -664.038497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.038497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.038497 (E_RNA) where: Base-Base interactions energy: -452.609 where: short stacking energy: -206.219 Base-Backbone interact. energy: -1.126 local terms energy: -210.302951 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -643.046336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.046336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.046336 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.332 local terms energy: -205.359301 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -52.585 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -502.473565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.473565 (E_RNA) where: Base-Base interactions energy: -331.097 where: short stacking energy: -144.780 Base-Backbone interact. energy: -1.049 local terms energy: -170.328294 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -492.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.801018 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.199 local terms energy: -171.383949 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -479.458514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.458514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458514 (E_RNA) where: Base-Base interactions energy: -324.075 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.669 local terms energy: -154.714360 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -471.864332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.864332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.864332 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.393 local terms energy: -145.696312 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -33.647 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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -729.960194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.960194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.960194 (E_RNA) where: Base-Base interactions energy: -501.255 where: short stacking energy: -241.178 Base-Backbone interact. energy: -0.158 local terms energy: -228.547299 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -693.273807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.273807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.273807 (E_RNA) where: Base-Base interactions energy: -467.446 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.061 local terms energy: -225.766656 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -695.794282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.794282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.794282 (E_RNA) where: Base-Base interactions energy: -476.979 where: short stacking energy: -219.180 Base-Backbone interact. energy: -0.311 local terms energy: -218.504057 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -681.160971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.160971 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -219.780 Base-Backbone interact. energy: -1.090 local terms energy: -213.327853 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -60.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -675.143780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.143780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.143780 (E_RNA) where: Base-Base interactions energy: -450.081 where: short stacking energy: -204.589 Base-Backbone interact. energy: 0.788 local terms energy: -225.850628 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -629.917945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.917945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.917945 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -197.664 Base-Backbone interact. energy: 0.123 local terms energy: -195.305181 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -52.603 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -507.934426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.934426 (E_RNA) where: Base-Base interactions energy: -343.588 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.280 local terms energy: -164.066054 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -38.221 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -515.360487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.360487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.360487 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.467 local terms energy: -177.802698 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -30.564 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -505.810571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.810571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.810571 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -152.761 Base-Backbone interact. energy: 0.692 local terms energy: -173.536671 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -42.840 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -475.142772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.142772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.142772 (E_RNA) where: Base-Base interactions energy: -316.333 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.978 local terms energy: -157.832718 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -32.544 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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -718.966890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.966890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.966890 (E_RNA) where: Base-Base interactions energy: -487.349 where: short stacking energy: -225.730 Base-Backbone interact. energy: -0.102 local terms energy: -231.516412 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -698.832851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.832851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.832851 (E_RNA) where: Base-Base interactions energy: -473.540 where: short stacking energy: -206.970 Base-Backbone interact. energy: -0.692 local terms energy: -224.600561 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -683.234299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.234299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.234299 (E_RNA) where: Base-Base interactions energy: -469.040 where: short stacking energy: -217.065 Base-Backbone interact. energy: -0.179 local terms energy: -214.015805 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -689.320653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.320653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.320653 (E_RNA) where: Base-Base interactions energy: -472.758 where: short stacking energy: -228.007 Base-Backbone interact. energy: -1.544 local terms energy: -215.018205 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -672.482657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.482657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.482657 (E_RNA) where: Base-Base interactions energy: -465.673 where: short stacking energy: -224.499 Base-Backbone interact. energy: -0.716 local terms energy: -206.093663 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -670.574408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.574408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.574408 (E_RNA) where: Base-Base interactions energy: -470.145 where: short stacking energy: -220.476 Base-Backbone interact. energy: -0.290 local terms energy: -200.139722 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -64.338 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -516.988024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.988024 (E_RNA) where: Base-Base interactions energy: -346.436 where: short stacking energy: -142.798 Base-Backbone interact. energy: 0.031 local terms energy: -170.583286 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -478.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362619 (E_RNA) where: Base-Base interactions energy: -317.328 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.759 local terms energy: -160.275526 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -32.480 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: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -477.381895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.381895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.381895 (E_RNA) where: Base-Base interactions energy: -313.039 where: short stacking energy: -138.901 Base-Backbone interact. energy: 0.122 local terms energy: -164.464472 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -35.579 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -444.718897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.718897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.718897 (E_RNA) where: Base-Base interactions energy: -311.195 where: short stacking energy: -134.760 Base-Backbone interact. energy: 1.396 local terms energy: -134.920015 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -728.407518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.407518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.407518 (E_RNA) where: Base-Base interactions energy: -498.195 where: short stacking energy: -233.854 Base-Backbone interact. energy: -0.208 local terms energy: -230.005114 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -705.911240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.911240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.911240 (E_RNA) where: Base-Base interactions energy: -485.872 where: short stacking energy: -212.473 Base-Backbone interact. energy: 1.873 local terms energy: -221.912454 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -58.965 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -666.190521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.190521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.190521 (E_RNA) where: Base-Base interactions energy: -466.549 where: short stacking energy: -204.264 Base-Backbone interact. energy: -0.510 local terms energy: -199.132033 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -50.562 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -661.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.417987 (E_RNA) where: Base-Base interactions energy: -450.767 where: short stacking energy: -195.216 Base-Backbone interact. energy: -0.435 local terms energy: -210.215890 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -662.491774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.491774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.491774 (E_RNA) where: Base-Base interactions energy: -447.576 where: short stacking energy: -203.297 Base-Backbone interact. energy: -0.139 local terms energy: -214.777170 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -664.955858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.955858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.955858 (E_RNA) where: Base-Base interactions energy: -451.264 where: short stacking energy: -207.282 Base-Backbone interact. energy: -1.117 local terms energy: -212.574956 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -495.907979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.907979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.907979 (E_RNA) where: Base-Base interactions energy: -321.532 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.270 local terms energy: -174.105267 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -487.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.312749 (E_RNA) where: Base-Base interactions energy: -313.483 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.703 local terms energy: -173.126315 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -491.177839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.177839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.177839 (E_RNA) where: Base-Base interactions energy: -320.262 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.112 local terms energy: -170.804223 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -36.452 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: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -471.082121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.082121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.082121 (E_RNA) where: Base-Base interactions energy: -328.891 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.917 local terms energy: -141.273984 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -32.334 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -718.805642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.805642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.805642 (E_RNA) where: Base-Base interactions energy: -481.923 where: short stacking energy: -230.650 Base-Backbone interact. energy: -0.751 local terms energy: -236.131723 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -708.111880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.111880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.111880 (E_RNA) where: Base-Base interactions energy: -485.569 where: short stacking energy: -226.919 Base-Backbone interact. energy: -1.055 local terms energy: -221.487981 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -694.254550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.254550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.254550 (E_RNA) where: Base-Base interactions energy: -477.464 where: short stacking energy: -207.015 Base-Backbone interact. energy: -0.045 local terms energy: -216.745554 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -674.749833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.749833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.749833 (E_RNA) where: Base-Base interactions energy: -465.500 where: short stacking energy: -203.653 Base-Backbone interact. energy: -0.547 local terms energy: -208.702726 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -655.018914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.018914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.018914 (E_RNA) where: Base-Base interactions energy: -452.499 where: short stacking energy: -197.568 Base-Backbone interact. energy: -0.911 local terms energy: -201.608451 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -633.843729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.843729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.843729 (E_RNA) where: Base-Base interactions energy: -449.633 where: short stacking energy: -199.042 Base-Backbone interact. energy: -0.110 local terms energy: -184.100555 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -56.746 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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -540.231588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.231588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231588 (E_RNA) where: Base-Base interactions energy: -355.719 where: short stacking energy: -148.829 Base-Backbone interact. energy: -1.299 local terms energy: -183.214157 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -498.583637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583637 (E_RNA) where: Base-Base interactions energy: -330.925 where: short stacking energy: -142.758 Base-Backbone interact. energy: 2.143 local terms energy: -169.801256 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -461.241023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.241023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.241023 (E_RNA) where: Base-Base interactions energy: -307.851 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.616 local terms energy: -152.774069 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -445.047277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.047277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.047277 (E_RNA) where: Base-Base interactions energy: -281.055 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.567 local terms energy: -163.425902 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -26.804 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -723.747807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.747807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.747807 (E_RNA) where: Base-Base interactions energy: -499.627 where: short stacking energy: -225.704 Base-Backbone interact. energy: -0.357 local terms energy: -223.764389 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -704.943060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.943060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.943060 (E_RNA) where: Base-Base interactions energy: -481.499 where: short stacking energy: -221.425 Base-Backbone interact. energy: -0.086 local terms energy: -223.358349 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -61.059 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -686.921205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.921205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.921205 (E_RNA) where: Base-Base interactions energy: -477.057 where: short stacking energy: -202.095 Base-Backbone interact. energy: -1.168 local terms energy: -208.696286 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -59.894 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -673.701292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.701292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.701292 (E_RNA) where: Base-Base interactions energy: -458.460 where: short stacking energy: -203.231 Base-Backbone interact. energy: -1.129 local terms energy: -214.112346 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -643.474005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.474005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.474005 (E_RNA) where: Base-Base interactions energy: -454.415 where: short stacking energy: -191.861 Base-Backbone interact. energy: -0.021 local terms energy: -189.037506 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -49.252 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: 344 Temperature: 1.150000 Total energy: -639.008597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.008597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008597 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -194.870 Base-Backbone interact. energy: -1.006 local terms energy: -197.109652 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -53.899 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -533.118948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118948 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -171.298 Base-Backbone interact. energy: 0.522 local terms energy: -177.127871 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -31.914 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -492.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.854875 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -134.771 Base-Backbone interact. energy: 0.753 local terms energy: -159.118217 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -24.937 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: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -483.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640672 (E_RNA) where: Base-Base interactions energy: -320.213 where: short stacking energy: -130.861 Base-Backbone interact. energy: 1.442 local terms energy: -164.869367 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -448.528075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.528075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.528075 (E_RNA) where: Base-Base interactions energy: -299.177 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.409 local terms energy: -148.942002 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -732.125687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.125687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.125687 (E_RNA) where: Base-Base interactions energy: -504.410 where: short stacking energy: -231.061 Base-Backbone interact. energy: 0.171 local terms energy: -227.886493 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -707.346470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.346470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.346470 (E_RNA) where: Base-Base interactions energy: -477.019 where: short stacking energy: -220.659 Base-Backbone interact. energy: -0.129 local terms energy: -230.198905 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -63.875 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: 345 Temperature: 1.000000 Total energy: -690.586568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.586568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.586568 (E_RNA) where: Base-Base interactions energy: -476.879 where: short stacking energy: -216.808 Base-Backbone interact. energy: 2.355 local terms energy: -216.062460 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -674.638523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.638523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.638523 (E_RNA) where: Base-Base interactions energy: -466.201 where: short stacking energy: -215.868 Base-Backbone interact. energy: -0.629 local terms energy: -207.808184 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -61.961 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -660.936695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.936695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.936695 (E_RNA) where: Base-Base interactions energy: -454.488 where: short stacking energy: -205.247 Base-Backbone interact. energy: -0.338 local terms energy: -206.110250 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -59.167 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -641.180983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.180983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.180983 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -199.506 Base-Backbone interact. energy: -0.328 local terms energy: -199.539181 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -65.298 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -509.410591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410591 (E_RNA) where: Base-Base interactions energy: -343.328 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.583 local terms energy: -165.500003 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -485.883527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.883527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.883527 (E_RNA) where: Base-Base interactions energy: -324.288 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.112 local terms energy: -161.483472 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -472.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.647987 (E_RNA) where: Base-Base interactions energy: -314.952 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.027 local terms energy: -157.669374 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -37.360 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -475.999081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.999081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999081 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -131.316 Base-Backbone interact. energy: -0.568 local terms energy: -172.599961 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -28.686 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -731.199270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.199270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.199270 (E_RNA) where: Base-Base interactions energy: -495.846 where: short stacking energy: -224.870 Base-Backbone interact. energy: 0.744 local terms energy: -236.096723 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -708.644937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.644937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.644937 (E_RNA) where: Base-Base interactions energy: -488.121 where: short stacking energy: -222.171 Base-Backbone interact. energy: -0.213 local terms energy: -220.310942 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -60.625 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -689.743293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.743293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.743293 (E_RNA) where: Base-Base interactions energy: -464.720 where: short stacking energy: -216.212 Base-Backbone interact. energy: -0.494 local terms energy: -224.529680 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -686.769497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.769497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.769497 (E_RNA) where: Base-Base interactions energy: -461.632 where: short stacking energy: -206.992 Base-Backbone interact. energy: -0.853 local terms energy: -224.285106 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -653.746665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.746665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.746665 (E_RNA) where: Base-Base interactions energy: -454.846 where: short stacking energy: -197.129 Base-Backbone interact. energy: 0.395 local terms energy: -199.296151 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -638.561975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.561975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.561975 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -194.449 Base-Backbone interact. energy: -0.447 local terms energy: -207.031017 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -27.711 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -519.894358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.894358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.894358 (E_RNA) where: Base-Base interactions energy: -348.338 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.808 local terms energy: -170.747849 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -37.828 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: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -497.497222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.497222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497222 (E_RNA) where: Base-Base interactions energy: -334.677 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.124 local terms energy: -162.696882 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -493.961893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.961893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.961893 (E_RNA) where: Base-Base interactions energy: -333.669 where: short stacking energy: -152.036 Base-Backbone interact. energy: -1.468 local terms energy: -158.824902 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -446.103570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.103570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.103570 (E_RNA) where: Base-Base interactions energy: -301.625 where: short stacking energy: -128.007 Base-Backbone interact. energy: 3.300 local terms energy: -147.778571 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -733.793783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.793783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.793783 (E_RNA) where: Base-Base interactions energy: -492.820 where: short stacking energy: -236.640 Base-Backbone interact. energy: -0.297 local terms energy: -240.676683 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -713.923288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.923288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.923288 (E_RNA) where: Base-Base interactions energy: -487.007 where: short stacking energy: -226.440 Base-Backbone interact. energy: -1.011 local terms energy: -225.905101 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -35.817 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -685.078315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.078315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.078315 (E_RNA) where: Base-Base interactions energy: -471.843 where: short stacking energy: -215.482 Base-Backbone interact. energy: -0.481 local terms energy: -212.753646 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -64.262 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -683.748302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.748302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.748302 (E_RNA) where: Base-Base interactions energy: -475.324 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.631 local terms energy: -207.793838 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -665.641228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.641228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.641228 (E_RNA) where: Base-Base interactions energy: -449.675 where: short stacking energy: -209.200 Base-Backbone interact. energy: -0.215 local terms energy: -215.751301 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -636.327281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.327281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.327281 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -196.992 Base-Backbone interact. energy: -0.282 local terms energy: -194.686599 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -492.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.521702 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.402 local terms energy: -169.993230 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -34.984 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -503.493502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.493502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493502 (E_RNA) where: Base-Base interactions energy: -337.411 where: short stacking energy: -155.738 Base-Backbone interact. energy: 0.125 local terms energy: -166.207870 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -39.526 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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -473.405269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.405269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.405269 (E_RNA) where: Base-Base interactions energy: -315.356 where: short stacking energy: -119.665 Base-Backbone interact. energy: -2.077 local terms energy: -155.972315 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -433.620907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.620907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.620907 (E_RNA) where: Base-Base interactions energy: -290.500 where: short stacking energy: -123.951 Base-Backbone interact. energy: 1.958 local terms energy: -145.079002 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -724.857141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.857141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.857141 (E_RNA) where: Base-Base interactions energy: -485.738 where: short stacking energy: -231.996 Base-Backbone interact. energy: -1.809 local terms energy: -237.310853 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -717.279822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.279822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.279822 (E_RNA) where: Base-Base interactions energy: -482.729 where: short stacking energy: -227.839 Base-Backbone interact. energy: -0.053 local terms energy: -234.497943 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -58.539 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -677.577001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.577001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.577001 (E_RNA) where: Base-Base interactions energy: -468.794 where: short stacking energy: -218.931 Base-Backbone interact. energy: 0.587 local terms energy: -209.370124 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -654.804423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.804423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.804423 (E_RNA) where: Base-Base interactions energy: -453.046 where: short stacking energy: -210.151 Base-Backbone interact. energy: 0.238 local terms energy: -201.995788 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -59.613 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -658.775171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.775171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.775171 (E_RNA) where: Base-Base interactions energy: -454.623 where: short stacking energy: -196.850 Base-Backbone interact. energy: -0.413 local terms energy: -203.738486 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -57.477 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -605.648713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648713 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.473 local terms energy: -190.247149 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -518.599077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599077 (E_RNA) where: Base-Base interactions energy: -349.754 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.285 local terms energy: -168.560906 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -488.199832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.199832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199832 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -132.962 Base-Backbone interact. energy: 0.981 local terms energy: -173.614159 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -427.432063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.432063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.432063 (E_RNA) where: Base-Base interactions energy: -280.524 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.453 local terms energy: -146.455272 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -20.429 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -484.486084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.486084 (E_RNA) where: Base-Base interactions energy: -315.445 where: short stacking energy: -130.682 Base-Backbone interact. energy: 2.761 local terms energy: -171.801745 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.284 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: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -731.577577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.577577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.577577 (E_RNA) where: Base-Base interactions energy: -490.101 where: short stacking energy: -237.685 Base-Backbone interact. energy: -0.759 local terms energy: -240.717839 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -72.349 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -704.098555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.098555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.098555 (E_RNA) where: Base-Base interactions energy: -488.158 where: short stacking energy: -224.647 Base-Backbone interact. energy: -0.791 local terms energy: -215.150051 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -694.305579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.305579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.305579 (E_RNA) where: Base-Base interactions energy: -478.574 where: short stacking energy: -225.468 Base-Backbone interact. energy: -0.020 local terms energy: -215.711734 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -30.259 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -653.501658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.501658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.501658 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -197.572 Base-Backbone interact. energy: -0.051 local terms energy: -209.756783 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -647.463643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.463643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.463643 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -207.012 Base-Backbone interact. energy: -1.027 local terms energy: -202.904885 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -55.834 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -637.037324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.037324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.037324 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -190.310 Base-Backbone interact. energy: 3.715 local terms energy: -202.068904 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -53.429 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -508.998964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.998964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998964 (E_RNA) where: Base-Base interactions energy: -334.592 where: short stacking energy: -150.396 Base-Backbone interact. energy: 0.151 local terms energy: -174.557555 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -32.897 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: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -494.431138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.431138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.431138 (E_RNA) where: Base-Base interactions energy: -324.651 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.901 local terms energy: -168.878465 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -451.417298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.417298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.417298 (E_RNA) where: Base-Base interactions energy: -303.039 where: short stacking energy: -130.488 Base-Backbone interact. energy: 1.291 local terms energy: -149.668672 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -20.966 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -459.955004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.955004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.955004 (E_RNA) where: Base-Base interactions energy: -316.937 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.582 local terms energy: -142.435881 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -728.511435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.511435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.511435 (E_RNA) where: Base-Base interactions energy: -492.776 where: short stacking energy: -231.696 Base-Backbone interact. energy: -0.851 local terms energy: -234.885274 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -66.335 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -713.250677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.250677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.250677 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -225.552 Base-Backbone interact. energy: -0.258 local terms energy: -223.873381 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -691.926637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.926637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.926637 (E_RNA) where: Base-Base interactions energy: -473.957 where: short stacking energy: -213.507 Base-Backbone interact. energy: -0.539 local terms energy: -217.430196 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -679.482239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.482239 (E_RNA) where: Base-Base interactions energy: -462.029 where: short stacking energy: -213.321 Base-Backbone interact. energy: 1.873 local terms energy: -219.326300 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -68.623 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -649.779563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.779563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.779563 (E_RNA) where: Base-Base interactions energy: -457.387 where: short stacking energy: -203.729 Base-Backbone interact. energy: -0.745 local terms energy: -191.647723 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -645.394624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.394624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.394624 (E_RNA) where: Base-Base interactions energy: -449.182 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.326 local terms energy: -195.886118 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -60.964 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: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -511.827809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.827809 (E_RNA) where: Base-Base interactions energy: -346.429 where: short stacking energy: -149.754 Base-Backbone interact. energy: -2.128 local terms energy: -163.271134 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -35.012 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -500.217817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.217817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.217817 (E_RNA) where: Base-Base interactions energy: -328.367 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.762 local terms energy: -171.088796 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -36.779 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: 350 Temperature: 1.300000 Total energy: -459.113477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.113477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.113477 (E_RNA) where: Base-Base interactions energy: -310.470 where: short stacking energy: -130.557 Base-Backbone interact. energy: 1.010 local terms energy: -149.653614 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -22.002 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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -469.463506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.463506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.463506 (E_RNA) where: Base-Base interactions energy: -312.307 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.206 local terms energy: -156.950580 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -740.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.355845 (E_RNA) where: Base-Base interactions energy: -505.097 where: short stacking energy: -243.771 Base-Backbone interact. energy: 3.267 local terms energy: -238.525571 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -709.384274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.384274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.384274 (E_RNA) where: Base-Base interactions energy: -482.796 where: short stacking energy: -230.653 Base-Backbone interact. energy: -0.432 local terms energy: -226.157007 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -684.701939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.701939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.701939 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -219.046 Base-Backbone interact. energy: -0.254 local terms energy: -216.629224 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -55.056 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -700.284235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.284235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.284235 (E_RNA) where: Base-Base interactions energy: -479.312 where: short stacking energy: -227.132 Base-Backbone interact. energy: -0.069 local terms energy: -220.903124 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -65.216 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -656.370321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.370321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.370321 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -196.292 Base-Backbone interact. energy: -0.790 local terms energy: -210.613500 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -632.469226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.469226 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -192.959 Base-Backbone interact. energy: -1.193 local terms energy: -191.210233 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.172 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -509.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.557568 (E_RNA) where: Base-Base interactions energy: -339.272 where: short stacking energy: -149.650 Base-Backbone interact. energy: -1.806 local terms energy: -168.480191 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -28.817 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -496.782982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782982 (E_RNA) where: Base-Base interactions energy: -326.961 where: short stacking energy: -141.242 Base-Backbone interact. energy: 0.223 local terms energy: -170.045410 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -39.755 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -470.649494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.649494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.649494 (E_RNA) where: Base-Base interactions energy: -317.927 where: short stacking energy: -124.628 Base-Backbone interact. energy: 4.159 local terms energy: -156.881485 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -466.637228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.637228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.637228 (E_RNA) where: Base-Base interactions energy: -302.572 where: short stacking energy: -124.848 Base-Backbone interact. energy: 0.609 local terms energy: -164.673997 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -719.010352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.010352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.010352 (E_RNA) where: Base-Base interactions energy: -481.496 where: short stacking energy: -230.701 Base-Backbone interact. energy: -0.117 local terms energy: -237.396681 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -60.851 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -719.060758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.060758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.060758 (E_RNA) where: Base-Base interactions energy: -486.544 where: short stacking energy: -229.243 Base-Backbone interact. energy: 0.328 local terms energy: -232.844545 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -34.773 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -706.973259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.973259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.973259 (E_RNA) where: Base-Base interactions energy: -477.486 where: short stacking energy: -230.960 Base-Backbone interact. energy: -0.466 local terms energy: -229.021008 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -666.133995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.133995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.133995 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -197.027 Base-Backbone interact. energy: -0.559 local terms energy: -215.373913 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -57.750 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -660.482410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.482410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.482410 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -206.948 Base-Backbone interact. energy: 0.059 local terms energy: -202.401781 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -30.485 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -625.711819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.711819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.711819 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -198.847 Base-Backbone interact. energy: -0.378 local terms energy: -193.960090 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -524.372987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.372987 (E_RNA) where: Base-Base interactions energy: -343.336 where: short stacking energy: -163.494 Base-Backbone interact. energy: -1.857 local terms energy: -179.180299 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -493.427498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.427498 (E_RNA) where: Base-Base interactions energy: -321.394 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.206 local terms energy: -171.827676 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -29.037 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: 352 Temperature: 1.300000 Total energy: -495.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120625 (E_RNA) where: Base-Base interactions energy: -328.766 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.274 local terms energy: -166.080485 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -35.852 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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -385.956138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.956138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.956138 (E_RNA) where: Base-Base interactions energy: -224.321 where: short stacking energy: -104.104 Base-Backbone interact. energy: -1.086 local terms energy: -160.548754 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -18.912 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -722.071702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.071702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.071702 (E_RNA) where: Base-Base interactions energy: -500.310 where: short stacking energy: -234.956 Base-Backbone interact. energy: -0.003 local terms energy: -221.758655 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -61.945 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -729.721113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.721113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.721113 (E_RNA) where: Base-Base interactions energy: -492.548 where: short stacking energy: -229.327 Base-Backbone interact. energy: -0.086 local terms energy: -237.087496 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -63.469 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -709.949363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.949363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.949363 (E_RNA) where: Base-Base interactions energy: -469.218 where: short stacking energy: -215.116 Base-Backbone interact. energy: -0.745 local terms energy: -239.986538 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -64.382 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -675.710514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.710514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.710514 (E_RNA) where: Base-Base interactions energy: -463.227 where: short stacking energy: -209.130 Base-Backbone interact. energy: -0.485 local terms energy: -211.998114 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -53.123 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -631.699351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.699351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.699351 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -191.320 Base-Backbone interact. energy: -0.779 local terms energy: -197.534563 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -56.443 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -593.959407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.959407 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.446 local terms energy: -161.227345 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -528.572998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572998 (E_RNA) where: Base-Base interactions energy: -353.434 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.023 local terms energy: -175.116603 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -45.974 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -490.695320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.695320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.695320 (E_RNA) where: Base-Base interactions energy: -326.454 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.123 local terms energy: -164.363931 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -32.516 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: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -489.383674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.383674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.383674 (E_RNA) where: Base-Base interactions energy: -305.352 where: short stacking energy: -136.340 Base-Backbone interact. energy: 0.454 local terms energy: -184.485797 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -411.163699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.163699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.163699 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -112.655 Base-Backbone interact. energy: 2.290 local terms energy: -160.206971 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -30.805 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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -741.378375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.378375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.378375 (E_RNA) where: Base-Base interactions energy: -493.593 where: short stacking energy: -228.264 Base-Backbone interact. energy: 0.412 local terms energy: -248.197241 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -67.564 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -712.005214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.005214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.005214 (E_RNA) where: Base-Base interactions energy: -483.757 where: short stacking energy: -226.458 Base-Backbone interact. energy: -0.015 local terms energy: -228.232584 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -715.947664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.947664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.947664 (E_RNA) where: Base-Base interactions energy: -480.582 where: short stacking energy: -230.408 Base-Backbone interact. energy: 0.931 local terms energy: -236.297373 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -66.405 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -668.252889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.252889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.252889 (E_RNA) where: Base-Base interactions energy: -458.515 where: short stacking energy: -201.158 Base-Backbone interact. energy: 0.991 local terms energy: -210.728645 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -670.895457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.895457 (E_RNA) where: Base-Base interactions energy: -461.354 where: short stacking energy: -210.196 Base-Backbone interact. energy: -0.754 local terms energy: -208.786812 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -630.333549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.333549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.333549 (E_RNA) where: Base-Base interactions energy: -446.761 where: short stacking energy: -193.246 Base-Backbone interact. energy: -0.608 local terms energy: -182.964904 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -512.840573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.840573 (E_RNA) where: Base-Base interactions energy: -339.632 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.623 local terms energy: -172.585429 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -535.643636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.643636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643636 (E_RNA) where: Base-Base interactions energy: -352.193 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.820 local terms energy: -182.629951 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -40.684 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -445.883084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.883084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.883084 (E_RNA) where: Base-Base interactions energy: -298.606 where: short stacking energy: -126.348 Base-Backbone interact. energy: -1.370 local terms energy: -145.907591 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -30.452 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -422.808610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.808610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.808610 (E_RNA) where: Base-Base interactions energy: -276.990 where: short stacking energy: -138.487 Base-Backbone interact. energy: -1.121 local terms energy: -144.697709 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -737.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.493659 (E_RNA) where: Base-Base interactions energy: -504.549 where: short stacking energy: -243.386 Base-Backbone interact. energy: -0.178 local terms energy: -232.766965 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -72.359 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -710.434082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.434082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.434082 (E_RNA) where: Base-Base interactions energy: -492.917 where: short stacking energy: -231.792 Base-Backbone interact. energy: 0.811 local terms energy: -218.328046 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -32.976 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -697.634616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.634616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.634616 (E_RNA) where: Base-Base interactions energy: -481.464 where: short stacking energy: -211.970 Base-Backbone interact. energy: -0.377 local terms energy: -215.793746 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -59.321 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -669.726759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.726759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.726759 (E_RNA) where: Base-Base interactions energy: -463.080 where: short stacking energy: -214.055 Base-Backbone interact. energy: -0.278 local terms energy: -206.369266 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -653.134099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.134099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.134099 (E_RNA) where: Base-Base interactions energy: -450.759 where: short stacking energy: -208.823 Base-Backbone interact. energy: -0.439 local terms energy: -201.936364 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -55.657 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -632.070136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.070136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.070136 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -192.509 Base-Backbone interact. energy: 0.844 local terms energy: -195.254960 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -509.660426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.660426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.660426 (E_RNA) where: Base-Base interactions energy: -341.458 where: short stacking energy: -159.929 Base-Backbone interact. energy: 1.371 local terms energy: -169.573195 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -511.024489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024489 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -162.224 Base-Backbone interact. energy: 0.534 local terms energy: -164.492519 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -45.713 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -485.390288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.390288 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -133.200 Base-Backbone interact. energy: 1.587 local terms energy: -155.713800 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -32.857 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -431.946422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.946422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.946422 (E_RNA) where: Base-Base interactions energy: -267.568 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.361 local terms energy: -164.016663 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -721.569948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.569948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.569948 (E_RNA) where: Base-Base interactions energy: -499.411 where: short stacking energy: -235.419 Base-Backbone interact. energy: -0.875 local terms energy: -221.283345 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -66.993 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -719.072436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.072436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.072436 (E_RNA) where: Base-Base interactions energy: -494.338 where: short stacking energy: -236.655 Base-Backbone interact. energy: -0.775 local terms energy: -223.959935 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -670.870593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.870593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.870593 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -194.411 Base-Backbone interact. energy: -1.187 local terms energy: -221.070061 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -52.625 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -670.752799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.752799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.752799 (E_RNA) where: Base-Base interactions energy: -449.258 where: short stacking energy: -194.312 Base-Backbone interact. energy: 1.666 local terms energy: -223.160492 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -621.720918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.720918 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -193.363 Base-Backbone interact. energy: -0.821 local terms energy: -190.434923 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -49.573 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -632.911289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.911289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.911289 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -197.593 Base-Backbone interact. energy: -0.256 local terms energy: -199.611396 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -29.362 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -524.852291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852291 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.294 local terms energy: -188.059498 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -43.874 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -489.861770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.861770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.861770 (E_RNA) where: Base-Base interactions energy: -332.450 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.775 local terms energy: -156.636022 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -478.194070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.194070 (E_RNA) where: Base-Base interactions energy: -315.890 where: short stacking energy: -130.829 Base-Backbone interact. energy: 0.040 local terms energy: -162.344049 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -419.257276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.257276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.257276 (E_RNA) where: Base-Base interactions energy: -265.775 where: short stacking energy: -127.170 Base-Backbone interact. energy: -0.454 local terms energy: -153.027973 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -26.547 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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -742.012166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.012166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.012166 (E_RNA) where: Base-Base interactions energy: -496.595 where: short stacking energy: -230.801 Base-Backbone interact. energy: -0.079 local terms energy: -245.338525 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -71.842 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -735.449495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.449495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.449495 (E_RNA) where: Base-Base interactions energy: -494.649 where: short stacking energy: -238.417 Base-Backbone interact. energy: 0.873 local terms energy: -241.673497 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -71.116 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -679.189642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.189642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.189642 (E_RNA) where: Base-Base interactions energy: -466.028 where: short stacking energy: -207.162 Base-Backbone interact. energy: -0.429 local terms energy: -212.732718 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -686.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.827424 (E_RNA) where: Base-Base interactions energy: -465.681 where: short stacking energy: -221.499 Base-Backbone interact. energy: -0.239 local terms energy: -220.906599 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -60.269 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -658.009740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.009740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.009740 (E_RNA) where: Base-Base interactions energy: -450.603 where: short stacking energy: -195.116 Base-Backbone interact. energy: 0.882 local terms energy: -208.288612 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -642.962480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.962480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.962480 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -203.552 Base-Backbone interact. energy: -0.913 local terms energy: -204.216584 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -534.670339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.670339 (E_RNA) where: Base-Base interactions energy: -348.033 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.079 local terms energy: -186.558333 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -503.246800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246800 (E_RNA) where: Base-Base interactions energy: -331.284 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.565 local terms energy: -171.398379 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -32.958 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: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -475.058471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.058471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.058471 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.800 local terms energy: -161.745288 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.364 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -387.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.050947 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -119.423 Base-Backbone interact. energy: -0.630 local terms energy: -139.634084 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -18.413 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -734.116265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.116265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.116265 (E_RNA) where: Base-Base interactions energy: -503.846 where: short stacking energy: -238.328 Base-Backbone interact. energy: -0.600 local terms energy: -229.669760 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -67.259 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -707.402760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.402760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.402760 (E_RNA) where: Base-Base interactions energy: -486.299 where: short stacking energy: -222.580 Base-Backbone interact. energy: -0.011 local terms energy: -221.093513 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -65.877 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -668.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.188412 (E_RNA) where: Base-Base interactions energy: -456.045 where: short stacking energy: -214.316 Base-Backbone interact. energy: -0.778 local terms energy: -211.365503 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -62.049 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -663.722834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.722834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.722834 (E_RNA) where: Base-Base interactions energy: -450.404 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.731 local terms energy: -212.588270 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -59.232 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -665.069452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.069452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.069452 (E_RNA) where: Base-Base interactions energy: -461.786 where: short stacking energy: -208.294 Base-Backbone interact. energy: -0.826 local terms energy: -202.457342 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -61.343 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -647.295671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.295671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.295671 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -201.217 Base-Backbone interact. energy: -0.360 local terms energy: -212.295853 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -58.247 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -507.670826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.670826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.670826 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.583 local terms energy: -167.155168 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -30.398 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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -497.691185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.691185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691185 (E_RNA) where: Base-Base interactions energy: -321.458 where: short stacking energy: -142.424 Base-Backbone interact. energy: 0.091 local terms energy: -176.323864 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -505.443767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443767 (E_RNA) where: Base-Base interactions energy: -349.118 where: short stacking energy: -139.257 Base-Backbone interact. energy: 1.877 local terms energy: -158.202285 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -428.882388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.882388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.882388 (E_RNA) where: Base-Base interactions energy: -271.361 where: short stacking energy: -126.124 Base-Backbone interact. energy: 0.409 local terms energy: -157.929709 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -33.790 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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -750.127161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.127161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.127161 (E_RNA) where: Base-Base interactions energy: -507.419 where: short stacking energy: -247.819 Base-Backbone interact. energy: -1.160 local terms energy: -241.549072 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -703.877970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.877970 (E_RNA) where: Base-Base interactions energy: -484.824 where: short stacking energy: -234.934 Base-Backbone interact. energy: -1.217 local terms energy: -217.837388 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -65.454 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -709.551225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.551225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.551225 (E_RNA) where: Base-Base interactions energy: -490.284 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.071 local terms energy: -219.196820 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -65.698 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -689.616450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.616450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.616450 (E_RNA) where: Base-Base interactions energy: -471.925 where: short stacking energy: -220.404 Base-Backbone interact. energy: -0.260 local terms energy: -217.431044 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -58.269 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -652.560358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.560358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.560358 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -200.326 Base-Backbone interact. energy: -1.286 local terms energy: -207.992595 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -58.818 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -628.032173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.032173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.032173 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -196.444 Base-Backbone interact. energy: -0.484 local terms energy: -192.312776 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -532.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.788949 (E_RNA) where: Base-Base interactions energy: -345.201 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.174 local terms energy: -187.413233 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -30.452 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -535.831282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.831282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831282 (E_RNA) where: Base-Base interactions energy: -353.433 where: short stacking energy: -158.922 Base-Backbone interact. energy: 1.362 local terms energy: -183.760677 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -482.656066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.656066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.656066 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.947 local terms energy: -157.830123 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -26.152 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -415.902187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.902187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.902187 (E_RNA) where: Base-Base interactions energy: -281.990 where: short stacking energy: -142.994 Base-Backbone interact. energy: 1.323 local terms energy: -135.235094 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -34.404 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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -730.790044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.790044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.790044 (E_RNA) where: Base-Base interactions energy: -492.888 where: short stacking energy: -226.980 Base-Backbone interact. energy: -1.223 local terms energy: -236.678879 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -64.865 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -705.317755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.317755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.317755 (E_RNA) where: Base-Base interactions energy: -469.948 where: short stacking energy: -219.584 Base-Backbone interact. energy: -0.842 local terms energy: -234.526920 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -687.943806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.943806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.943806 (E_RNA) where: Base-Base interactions energy: -465.405 where: short stacking energy: -225.097 Base-Backbone interact. energy: -0.437 local terms energy: -222.101677 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -65.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -667.023874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.023874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.023874 (E_RNA) where: Base-Base interactions energy: -455.024 where: short stacking energy: -207.949 Base-Backbone interact. energy: -0.046 local terms energy: -211.954458 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -651.686051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.686051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.686051 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -200.242 Base-Backbone interact. energy: 0.850 local terms energy: -193.674876 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -605.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868678 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.160 local terms energy: -208.524699 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -524.116113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.116113 (E_RNA) where: Base-Base interactions energy: -347.993 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.784 local terms energy: -175.339566 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -525.036744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.036744 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.028 local terms energy: -188.122030 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -491.731833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.731833 (E_RNA) where: Base-Base interactions energy: -337.205 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.489 local terms energy: -154.037789 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -31.270 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: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -414.429649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.429649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.429649 (E_RNA) where: Base-Base interactions energy: -277.620 where: short stacking energy: -125.654 Base-Backbone interact. energy: 0.352 local terms energy: -137.161676 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -24.168 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -716.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.979277 (E_RNA) where: Base-Base interactions energy: -493.470 where: short stacking energy: -223.827 Base-Backbone interact. energy: -0.094 local terms energy: -223.416141 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -705.809260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.809260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.809260 (E_RNA) where: Base-Base interactions energy: -492.441 where: short stacking energy: -223.466 Base-Backbone interact. energy: -1.445 local terms energy: -211.922906 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -668.971078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.971078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.971078 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -207.348 Base-Backbone interact. energy: -0.292 local terms energy: -218.976225 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -58.743 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -685.241506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.241506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.241506 (E_RNA) where: Base-Base interactions energy: -476.809 where: short stacking energy: -224.672 Base-Backbone interact. energy: -1.028 local terms energy: -207.405080 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -648.472788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.472788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.472788 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -203.426 Base-Backbone interact. energy: -0.099 local terms energy: -210.883813 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -60.308 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: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -617.853674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.853674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.853674 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -173.823 Base-Backbone interact. energy: -1.104 local terms energy: -190.136549 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -500.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674535 (E_RNA) where: Base-Base interactions energy: -336.820 where: short stacking energy: -153.493 Base-Backbone interact. energy: 0.057 local terms energy: -163.911247 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -521.193211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.193211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.193211 (E_RNA) where: Base-Base interactions energy: -343.023 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.091 local terms energy: -178.079035 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -492.660681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660681 (E_RNA) where: Base-Base interactions energy: -335.514 where: short stacking energy: -129.745 Base-Backbone interact. energy: -1.752 local terms energy: -155.394254 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -41.930 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: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -422.087027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.087027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.087027 (E_RNA) where: Base-Base interactions energy: -266.218 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.274 local terms energy: -155.595412 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -27.220 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -736.905543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.905543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.905543 (E_RNA) where: Base-Base interactions energy: -496.032 where: short stacking energy: -239.068 Base-Backbone interact. energy: -0.270 local terms energy: -240.602976 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -71.493 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -710.002428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.002428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.002428 (E_RNA) where: Base-Base interactions energy: -479.390 where: short stacking energy: -220.028 Base-Backbone interact. energy: -0.466 local terms energy: -230.146438 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -61.251 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -659.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.445481 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -206.331 Base-Backbone interact. energy: -0.658 local terms energy: -220.250221 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -671.694851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.694851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694851 (E_RNA) where: Base-Base interactions energy: -453.474 where: short stacking energy: -210.230 Base-Backbone interact. energy: -0.221 local terms energy: -217.999721 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -644.701395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.701395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.701395 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -190.881 Base-Backbone interact. energy: -0.570 local terms energy: -206.883530 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -623.551975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.551975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.551975 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -199.357 Base-Backbone interact. energy: 0.439 local terms energy: -181.133732 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -552.918884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918884 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.434 local terms energy: -190.180234 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -496.214181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.214181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214181 (E_RNA) where: Base-Base interactions energy: -337.582 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.734 local terms energy: -157.897870 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -433.755339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.755339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.755339 (E_RNA) where: Base-Base interactions energy: -272.440 where: short stacking energy: -127.827 Base-Backbone interact. energy: 1.322 local terms energy: -162.637383 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -29.986 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -481.045749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.045749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.045749 (E_RNA) where: Base-Base interactions energy: -312.368 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.467 local terms energy: -168.210219 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -716.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.909304 (E_RNA) where: Base-Base interactions energy: -490.253 where: short stacking energy: -225.336 Base-Backbone interact. energy: -1.154 local terms energy: -225.502016 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -714.454090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.454090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.454090 (E_RNA) where: Base-Base interactions energy: -481.636 where: short stacking energy: -228.428 Base-Backbone interact. energy: 1.198 local terms energy: -234.015583 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -67.266 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -680.739166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.739166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.739166 (E_RNA) where: Base-Base interactions energy: -459.760 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.389 local terms energy: -220.589626 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -28.280 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -675.198956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.198956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.198956 (E_RNA) where: Base-Base interactions energy: -453.024 where: short stacking energy: -209.115 Base-Backbone interact. energy: -0.455 local terms energy: -221.719661 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -660.393198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.393198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.393198 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -194.644 Base-Backbone interact. energy: -0.581 local terms energy: -210.494118 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -53.170 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -630.987947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.987947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.987947 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -186.004 Base-Backbone interact. energy: -0.209 local terms energy: -197.414739 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -52.143 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -517.697207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.697207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.697207 (E_RNA) where: Base-Base interactions energy: -337.463 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.162 local terms energy: -180.072047 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -495.555556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.555556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.555556 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -144.616 Base-Backbone interact. energy: 0.828 local terms energy: -170.618820 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -34.472 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -431.240797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.240797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.240797 (E_RNA) where: Base-Base interactions energy: -276.118 where: short stacking energy: -129.286 Base-Backbone interact. energy: -0.255 local terms energy: -154.868179 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -449.435411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.435411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.435411 (E_RNA) where: Base-Base interactions energy: -328.815 where: short stacking energy: -140.679 Base-Backbone interact. energy: -1.096 local terms energy: -119.523852 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -13.973 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -724.480028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.480028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.480028 (E_RNA) where: Base-Base interactions energy: -491.494 where: short stacking energy: -236.238 Base-Backbone interact. energy: -0.036 local terms energy: -232.950373 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -73.206 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -707.847400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.847400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.847400 (E_RNA) where: Base-Base interactions energy: -477.060 where: short stacking energy: -222.373 Base-Backbone interact. energy: -0.423 local terms energy: -230.364702 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -62.132 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -704.724561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.724561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.724561 (E_RNA) where: Base-Base interactions energy: -482.166 where: short stacking energy: -218.175 Base-Backbone interact. energy: -1.149 local terms energy: -221.409001 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -686.513651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.513651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.513651 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -212.412 Base-Backbone interact. energy: -0.488 local terms energy: -231.875623 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -672.416301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.416301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.416301 (E_RNA) where: Base-Base interactions energy: -471.192 where: short stacking energy: -218.495 Base-Backbone interact. energy: 1.486 local terms energy: -202.711074 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -65.258 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -611.764668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.764668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764668 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -191.038 Base-Backbone interact. energy: -0.298 local terms energy: -189.044462 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -526.086372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.086372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.086372 (E_RNA) where: Base-Base interactions energy: -342.948 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.720 local terms energy: -182.418401 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -26.337 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -530.149138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.149138 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -153.835 Base-Backbone interact. energy: 0.337 local terms energy: -160.108766 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -507.932726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932726 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -147.030 Base-Backbone interact. energy: 0.345 local terms energy: -171.590614 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -43.659 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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -416.047429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.047429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.047429 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -115.127 Base-Backbone interact. energy: -0.696 local terms energy: -158.348707 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -725.235803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.235803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.235803 (E_RNA) where: Base-Base interactions energy: -502.696 where: short stacking energy: -240.565 Base-Backbone interact. energy: -0.054 local terms energy: -222.485045 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -714.694888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.694888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.694888 (E_RNA) where: Base-Base interactions energy: -483.075 where: short stacking energy: -233.608 Base-Backbone interact. energy: -0.580 local terms energy: -231.040156 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -66.713 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: 365 Temperature: 1.000000 Total energy: -695.257485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.257485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.257485 (E_RNA) where: Base-Base interactions energy: -468.046 where: short stacking energy: -217.906 Base-Backbone interact. energy: -0.556 local terms energy: -226.655091 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -62.468 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -693.781747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.781747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.781747 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -222.955 Base-Backbone interact. energy: 0.129 local terms energy: -227.887271 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -646.532911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.532911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.532911 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -197.207 Base-Backbone interact. energy: -1.345 local terms energy: -203.878165 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -596.768323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768323 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.866 local terms energy: -201.692416 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -54.091 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -527.525641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.525641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.525641 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -161.641 Base-Backbone interact. energy: 1.921 local terms energy: -168.041425 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -17.144 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -529.663114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.663114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663114 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -150.663 Base-Backbone interact. energy: -1.919 local terms energy: -170.458913 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -503.182750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.182750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.182750 (E_RNA) where: Base-Base interactions energy: -335.131 where: short stacking energy: -148.168 Base-Backbone interact. energy: 4.464 local terms energy: -172.515839 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -38.430 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -379.778991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.778991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.778991 (E_RNA) where: Base-Base interactions energy: -251.007 where: short stacking energy: -120.365 Base-Backbone interact. energy: 1.568 local terms energy: -130.340081 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -725.791647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.791647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.791647 (E_RNA) where: Base-Base interactions energy: -492.485 where: short stacking energy: -224.579 Base-Backbone interact. energy: -0.781 local terms energy: -232.526144 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -692.755422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.755422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.755422 (E_RNA) where: Base-Base interactions energy: -477.839 where: short stacking energy: -224.233 Base-Backbone interact. energy: -0.128 local terms energy: -214.788179 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -56.158 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -700.233894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.233894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.233894 (E_RNA) where: Base-Base interactions energy: -490.047 where: short stacking energy: -225.729 Base-Backbone interact. energy: -0.129 local terms energy: -210.057691 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -65.443 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -680.848692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.848692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.848692 (E_RNA) where: Base-Base interactions energy: -469.609 where: short stacking energy: -220.255 Base-Backbone interact. energy: -0.698 local terms energy: -210.541573 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -644.209832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.209832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.209832 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -193.620 Base-Backbone interact. energy: -0.308 local terms energy: -206.716694 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -593.308826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308826 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.206 local terms energy: -185.126032 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.348 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -547.466932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466932 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -155.746 Base-Backbone interact. energy: -1.404 local terms energy: -177.654097 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -517.109410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109410 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.493 local terms energy: -172.453611 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -28.414 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -472.697722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.697722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.697722 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -129.602 Base-Backbone interact. energy: -1.299 local terms energy: -172.514048 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -27.750 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -389.231482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.231482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.231482 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -113.044 Base-Backbone interact. energy: 0.108 local terms energy: -139.577858 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -717.799409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.799409 (E_RNA) where: Base-Base interactions energy: -493.765 where: short stacking energy: -231.571 Base-Backbone interact. energy: -0.047 local terms energy: -223.986673 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -709.718757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.718757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.718757 (E_RNA) where: Base-Base interactions energy: -492.479 where: short stacking energy: -225.740 Base-Backbone interact. energy: -0.614 local terms energy: -216.625570 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -64.706 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -687.463445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.463445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.463445 (E_RNA) where: Base-Base interactions energy: -460.455 where: short stacking energy: -213.691 Base-Backbone interact. energy: -0.755 local terms energy: -226.253200 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -57.795 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -678.675092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.675092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.675092 (E_RNA) where: Base-Base interactions energy: -450.175 where: short stacking energy: -203.242 Base-Backbone interact. energy: -0.530 local terms energy: -227.970429 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -660.101103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.101103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.101103 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -211.595 Base-Backbone interact. energy: -0.390 local terms energy: -200.740503 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -63.462 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -558.233549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233549 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -158.561 Base-Backbone interact. energy: -1.047 local terms energy: -187.790521 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -610.797497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.797497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.797497 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -192.214 Base-Backbone interact. energy: -0.283 local terms energy: -178.499865 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -486.461301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.461301 (E_RNA) where: Base-Base interactions energy: -321.342 where: short stacking energy: -140.753 Base-Backbone interact. energy: 1.109 local terms energy: -166.228024 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -22.476 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -514.154655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.154655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154655 (E_RNA) where: Base-Base interactions energy: -351.870 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.482 local terms energy: -161.801970 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.601 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -421.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.665263 (E_RNA) where: Base-Base interactions energy: -270.886 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.717 local terms energy: -150.061763 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -20.889 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -729.446240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.446240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.446240 (E_RNA) where: Base-Base interactions energy: -502.581 where: short stacking energy: -239.567 Base-Backbone interact. energy: -0.064 local terms energy: -226.800611 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -700.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.947869 (E_RNA) where: Base-Base interactions energy: -484.511 where: short stacking energy: -226.592 Base-Backbone interact. energy: -0.305 local terms energy: -216.131998 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -67.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -693.883025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.883025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.883025 (E_RNA) where: Base-Base interactions energy: -471.721 where: short stacking energy: -206.376 Base-Backbone interact. energy: 0.576 local terms energy: -222.737240 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -60.862 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -673.260664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.260664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.260664 (E_RNA) where: Base-Base interactions energy: -456.726 where: short stacking energy: -209.288 Base-Backbone interact. energy: 0.385 local terms energy: -216.918949 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -61.086 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: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -657.711809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.711809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.711809 (E_RNA) where: Base-Base interactions energy: -451.134 where: short stacking energy: -212.174 Base-Backbone interact. energy: -0.301 local terms energy: -206.277075 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -545.420746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.420746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420746 (E_RNA) where: Base-Base interactions energy: -370.005 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.688 local terms energy: -174.727998 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -42.437 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -489.696848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.696848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.696848 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -130.976 Base-Backbone interact. energy: -1.762 local terms energy: -161.083117 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -593.151528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151528 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.254 local terms energy: -189.677556 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -53.461 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -475.889312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.889312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.889312 (E_RNA) where: Base-Base interactions energy: -324.074 where: short stacking energy: -145.130 Base-Backbone interact. energy: -2.072 local terms energy: -149.743867 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -37.492 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -395.796495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.796495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.796495 (E_RNA) where: Base-Base interactions energy: -230.854 where: short stacking energy: -96.576 Base-Backbone interact. energy: -1.642 local terms energy: -163.301148 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -728.515113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.515113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.515113 (E_RNA) where: Base-Base interactions energy: -503.935 where: short stacking energy: -239.786 Base-Backbone interact. energy: -0.014 local terms energy: -224.566363 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -726.037171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.037171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.037171 (E_RNA) where: Base-Base interactions energy: -499.781 where: short stacking energy: -225.599 Base-Backbone interact. energy: -0.275 local terms energy: -225.980855 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -63.582 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -715.625559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.625559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.625559 (E_RNA) where: Base-Base interactions energy: -484.434 where: short stacking energy: -226.529 Base-Backbone interact. energy: -0.039 local terms energy: -231.152540 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -70.053 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -676.951140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.951140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.951140 (E_RNA) where: Base-Base interactions energy: -462.697 where: short stacking energy: -213.047 Base-Backbone interact. energy: -0.268 local terms energy: -213.986697 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -663.465251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.465251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.465251 (E_RNA) where: Base-Base interactions energy: -477.190 where: short stacking energy: -211.338 Base-Backbone interact. energy: -1.170 local terms energy: -185.104962 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -56.006 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -518.135619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.135619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.135619 (E_RNA) where: Base-Base interactions energy: -338.313 where: short stacking energy: -158.365 Base-Backbone interact. energy: 0.261 local terms energy: -180.084211 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -523.186177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.186177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.186177 (E_RNA) where: Base-Base interactions energy: -351.012 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.457 local terms energy: -171.717412 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -595.316579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.316579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.316579 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -182.781 Base-Backbone interact. energy: -1.930 local terms energy: -175.216600 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -497.420143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.420143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.420143 (E_RNA) where: Base-Base interactions energy: -332.968 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.782 local terms energy: -163.669300 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -412.391109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.391109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.391109 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.869 local terms energy: -158.580364 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -26.574 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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -729.379938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.379938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.379938 (E_RNA) where: Base-Base interactions energy: -496.063 where: short stacking energy: -235.776 Base-Backbone interact. energy: -0.334 local terms energy: -232.983574 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -67.319 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -717.452633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.452633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.452633 (E_RNA) where: Base-Base interactions energy: -489.521 where: short stacking energy: -226.170 Base-Backbone interact. energy: -0.176 local terms energy: -227.756206 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -66.412 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -713.870323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.870323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.870323 (E_RNA) where: Base-Base interactions energy: -498.659 where: short stacking energy: -236.760 Base-Backbone interact. energy: -0.091 local terms energy: -215.120840 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -692.646964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.646964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.646964 (E_RNA) where: Base-Base interactions energy: -471.167 where: short stacking energy: -216.523 Base-Backbone interact. energy: -0.218 local terms energy: -221.261463 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -61.939 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -664.407447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.407447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.407447 (E_RNA) where: Base-Base interactions energy: -467.183 where: short stacking energy: -214.477 Base-Backbone interact. energy: 1.183 local terms energy: -198.407348 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -59.052 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -509.832622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.832622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832622 (E_RNA) where: Base-Base interactions energy: -336.966 where: short stacking energy: -142.652 Base-Backbone interact. energy: -1.587 local terms energy: -171.279395 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -587.691806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691806 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.641 local terms energy: -169.090223 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -42.443 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -496.494477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.494477 (E_RNA) where: Base-Base interactions energy: -330.456 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.290 local terms energy: -165.748268 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -29.374 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -479.786492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.786492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786492 (E_RNA) where: Base-Base interactions energy: -322.109 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.686 local terms energy: -156.991389 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -393.555894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.555894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.555894 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -107.794 Base-Backbone interact. energy: -1.215 local terms energy: -140.495969 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -27.142 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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -729.703917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.703917 (E_RNA) where: Base-Base interactions energy: -490.331 where: short stacking energy: -229.948 Base-Backbone interact. energy: -1.111 local terms energy: -238.262495 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -720.369094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.369094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.369094 (E_RNA) where: Base-Base interactions energy: -485.987 where: short stacking energy: -215.583 Base-Backbone interact. energy: -1.567 local terms energy: -232.814308 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -708.551184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.551184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.551184 (E_RNA) where: Base-Base interactions energy: -493.958 where: short stacking energy: -234.483 Base-Backbone interact. energy: -0.002 local terms energy: -214.591233 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -675.236342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.236342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.236342 (E_RNA) where: Base-Base interactions energy: -469.200 where: short stacking energy: -199.754 Base-Backbone interact. energy: 1.133 local terms energy: -207.169248 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -693.066264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.066264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.066264 (E_RNA) where: Base-Base interactions energy: -472.331 where: short stacking energy: -221.371 Base-Backbone interact. energy: -0.377 local terms energy: -220.358025 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -554.402988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.402988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402988 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -163.196 Base-Backbone interact. energy: -1.152 local terms energy: -179.172174 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -517.394599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.394599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.394599 (E_RNA) where: Base-Base interactions energy: -338.802 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.974 local terms energy: -177.618507 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -506.999684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.999684 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -147.413 Base-Backbone interact. energy: 1.263 local terms energy: -170.358800 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -483.297338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.297338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.297338 (E_RNA) where: Base-Base interactions energy: -316.066 where: short stacking energy: -130.832 Base-Backbone interact. energy: 0.104 local terms energy: -167.335571 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -33.498 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -392.269736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.269736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.269736 (E_RNA) where: Base-Base interactions energy: -247.355 where: short stacking energy: -115.217 Base-Backbone interact. energy: 0.422 local terms energy: -145.336597 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -740.935688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.935688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.935688 (E_RNA) where: Base-Base interactions energy: -506.016 where: short stacking energy: -232.859 Base-Backbone interact. energy: -0.353 local terms energy: -234.566467 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -68.383 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -710.522225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.522225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.522225 (E_RNA) where: Base-Base interactions energy: -485.728 where: short stacking energy: -230.130 Base-Backbone interact. energy: -0.025 local terms energy: -224.769718 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -36.388 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -684.053553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.053553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.053553 (E_RNA) where: Base-Base interactions energy: -471.153 where: short stacking energy: -217.242 Base-Backbone interact. energy: -0.695 local terms energy: -212.205990 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -61.006 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: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -684.281375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.281375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.281375 (E_RNA) where: Base-Base interactions energy: -462.159 where: short stacking energy: -212.300 Base-Backbone interact. energy: -1.242 local terms energy: -220.880346 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -61.495 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -670.165034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.165034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.165034 (E_RNA) where: Base-Base interactions energy: -456.158 where: short stacking energy: -215.110 Base-Backbone interact. energy: -0.830 local terms energy: -213.176221 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -64.944 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: 372 Temperature: 1.150000 Total energy: -513.474985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474985 (E_RNA) where: Base-Base interactions energy: -333.986 where: short stacking energy: -135.293 Base-Backbone interact. energy: -1.490 local terms energy: -177.998958 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -28.705 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -523.588045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588045 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.779 local terms energy: -171.847933 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -492.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216694 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.726 local terms energy: -162.510142 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -492.114219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.114219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.114219 (E_RNA) where: Base-Base interactions energy: -330.748 where: short stacking energy: -133.034 Base-Backbone interact. energy: 3.479 local terms energy: -164.845439 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -27.567 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -409.447777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.447777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.447777 (E_RNA) where: Base-Base interactions energy: -250.784 where: short stacking energy: -110.559 Base-Backbone interact. energy: 2.167 local terms energy: -160.831579 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -34.729 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -729.777080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.777080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.777080 (E_RNA) where: Base-Base interactions energy: -480.244 where: short stacking energy: -226.007 Base-Backbone interact. energy: -0.043 local terms energy: -249.490434 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -70.389 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -723.121077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.121077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.121077 (E_RNA) where: Base-Base interactions energy: -500.212 where: short stacking energy: -228.411 Base-Backbone interact. energy: -0.743 local terms energy: -222.165864 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -61.369 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -699.235637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.235637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.235637 (E_RNA) where: Base-Base interactions energy: -488.761 where: short stacking energy: -218.618 Base-Backbone interact. energy: -0.641 local terms energy: -209.833586 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -59.243 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -677.332443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.332443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.332443 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -206.538 Base-Backbone interact. energy: -0.354 local terms energy: -234.181089 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -63.996 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: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -659.589264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.589264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.589264 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -204.237 Base-Backbone interact. energy: -0.164 local terms energy: -210.837543 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -557.208466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.208466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208466 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -158.326 Base-Backbone interact. energy: 0.880 local terms energy: -186.363552 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -41.438 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: 373 Temperature: 1.200000 Total energy: -524.968792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968792 (E_RNA) where: Base-Base interactions energy: -348.261 where: short stacking energy: -146.262 Base-Backbone interact. energy: 0.287 local terms energy: -176.994767 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -509.307502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.307502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.307502 (E_RNA) where: Base-Base interactions energy: -338.988 where: short stacking energy: -142.441 Base-Backbone interact. energy: 0.534 local terms energy: -170.852676 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -32.696 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -493.723370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.723370 (E_RNA) where: Base-Base interactions energy: -328.413 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.245 local terms energy: -165.065878 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -37.654 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -397.341366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.341366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.341366 (E_RNA) where: Base-Base interactions energy: -259.760 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.847 local terms energy: -136.734151 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -22.678 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: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -717.234149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.234149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.234149 (E_RNA) where: Base-Base interactions energy: -488.206 where: short stacking energy: -215.871 Base-Backbone interact. energy: -0.141 local terms energy: -228.887138 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -61.633 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -714.929810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.929810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.929810 (E_RNA) where: Base-Base interactions energy: -487.643 where: short stacking energy: -226.653 Base-Backbone interact. energy: -0.952 local terms energy: -226.334807 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -698.605879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.605879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.605879 (E_RNA) where: Base-Base interactions energy: -477.968 where: short stacking energy: -224.786 Base-Backbone interact. energy: -0.894 local terms energy: -219.743798 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -63.619 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: 374 Temperature: 1.050000 Total energy: -678.561442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.561442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.561442 (E_RNA) where: Base-Base interactions energy: -466.229 where: short stacking energy: -209.007 Base-Backbone interact. energy: -0.579 local terms energy: -211.753715 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -66.037 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: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -658.808417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.808417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.808417 (E_RNA) where: Base-Base interactions energy: -450.551 where: short stacking energy: -203.605 Base-Backbone interact. energy: -0.811 local terms energy: -207.446436 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -55.675 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -520.818157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.818157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.818157 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.380 local terms energy: -176.493278 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -34.621 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -522.258668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.258668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.258668 (E_RNA) where: Base-Base interactions energy: -343.495 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.251 local terms energy: -178.513030 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -42.879 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -506.519655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.519655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.519655 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.494 local terms energy: -171.321406 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -470.387761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.387761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.387761 (E_RNA) where: Base-Base interactions energy: -308.037 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.056 local terms energy: -162.294257 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -28.110 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -406.205669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.205669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.205669 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.916 local terms energy: -151.003842 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -35.370 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -716.105990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.105990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.105990 (E_RNA) where: Base-Base interactions energy: -489.870 where: short stacking energy: -220.257 Base-Backbone interact. energy: -0.400 local terms energy: -225.835976 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -67.900 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -720.892602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.892602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.892602 (E_RNA) where: Base-Base interactions energy: -494.101 where: short stacking energy: -230.909 Base-Backbone interact. energy: -0.066 local terms energy: -226.725846 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -68.820 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -694.976691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.976691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.976691 (E_RNA) where: Base-Base interactions energy: -467.467 where: short stacking energy: -220.859 Base-Backbone interact. energy: -0.827 local terms energy: -226.682450 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -62.123 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: 375 Temperature: 1.050000 Total energy: -688.494816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.494816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.494816 (E_RNA) where: Base-Base interactions energy: -474.687 where: short stacking energy: -220.772 Base-Backbone interact. energy: 0.172 local terms energy: -213.979853 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -62.878 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -621.610002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.610002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.610002 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -189.165 Base-Backbone interact. energy: 0.014 local terms energy: -182.844848 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -524.143228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.143228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143228 (E_RNA) where: Base-Base interactions energy: -343.837 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.700 local terms energy: -179.606172 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -27.658 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -514.635898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.635898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.635898 (E_RNA) where: Base-Base interactions energy: -345.873 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.745 local terms energy: -168.017907 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -41.722 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -509.118822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.118822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.118822 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.441 local terms energy: -155.158002 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -480.016784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.016784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.016784 (E_RNA) where: Base-Base interactions energy: -318.137 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.158 local terms energy: -161.722509 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -393.593250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.593250 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -124.077 Base-Backbone interact. energy: 2.613 local terms energy: -140.026659 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -730.808621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.808621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.808621 (E_RNA) where: Base-Base interactions energy: -501.298 where: short stacking energy: -233.730 Base-Backbone interact. energy: -0.476 local terms energy: -229.035385 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -58.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -704.617939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.617939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.617939 (E_RNA) where: Base-Base interactions energy: -486.755 where: short stacking energy: -228.494 Base-Backbone interact. energy: -0.172 local terms energy: -217.691600 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -66.896 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: 376 Temperature: 1.000000 Total energy: -704.461688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.461688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.461688 (E_RNA) where: Base-Base interactions energy: -477.588 where: short stacking energy: -221.491 Base-Backbone interact. energy: -1.379 local terms energy: -225.495093 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -667.464984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.464984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.464984 (E_RNA) where: Base-Base interactions energy: -454.140 where: short stacking energy: -193.060 Base-Backbone interact. energy: -0.281 local terms energy: -213.043741 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -633.617543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.617543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.617543 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -195.131 Base-Backbone interact. energy: -0.247 local terms energy: -196.109339 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -544.115299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115299 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -164.543 Base-Backbone interact. energy: 2.160 local terms energy: -178.596843 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -516.403732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.403732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403732 (E_RNA) where: Base-Base interactions energy: -347.888 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.451 local terms energy: -168.063963 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -30.452 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -532.514593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514593 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -156.937 Base-Backbone interact. energy: 2.660 local terms energy: -172.322381 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -490.480979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.480979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.480979 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -135.132 Base-Backbone interact. energy: 1.894 local terms energy: -161.971027 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -389.712732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.712732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.712732 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -100.140 Base-Backbone interact. energy: -1.093 local terms energy: -139.436218 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -740.579869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.579869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.579869 (E_RNA) where: Base-Base interactions energy: -505.578 where: short stacking energy: -243.682 Base-Backbone interact. energy: -0.542 local terms energy: -234.459687 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -72.243 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -722.216214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.216214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.216214 (E_RNA) where: Base-Base interactions energy: -485.677 where: short stacking energy: -234.334 Base-Backbone interact. energy: -0.732 local terms energy: -235.806733 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -66.523 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -685.798647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.798647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.798647 (E_RNA) where: Base-Base interactions energy: -467.526 where: short stacking energy: -213.946 Base-Backbone interact. energy: -0.118 local terms energy: -218.154493 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -60.441 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: 377 Temperature: 1.050000 Total energy: -644.706804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.706804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.706804 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -197.516 Base-Backbone interact. energy: -0.704 local terms energy: -207.264738 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -52.025 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -668.424415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.424415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.424415 (E_RNA) where: Base-Base interactions energy: -453.430 where: short stacking energy: -198.465 Base-Backbone interact. energy: -1.528 local terms energy: -213.465855 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -58.385 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -559.876210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876210 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -165.575 Base-Backbone interact. energy: 0.555 local terms energy: -196.338841 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -505.938325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.938325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.938325 (E_RNA) where: Base-Base interactions energy: -329.093 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.383 local terms energy: -176.462484 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -493.183040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.183040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.183040 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.237 local terms energy: -173.046443 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -40.475 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -509.335451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.335451 (E_RNA) where: Base-Base interactions energy: -334.518 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.525 local terms energy: -174.292901 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -37.806 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -430.102037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.102037 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -122.812 Base-Backbone interact. energy: -0.805 local terms energy: -152.922190 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -25.428 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -730.977580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.977580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.977580 (E_RNA) where: Base-Base interactions energy: -502.754 where: short stacking energy: -234.604 Base-Backbone interact. energy: 0.445 local terms energy: -228.668125 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -718.646818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.646818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.646818 (E_RNA) where: Base-Base interactions energy: -495.587 where: short stacking energy: -235.047 Base-Backbone interact. energy: -0.310 local terms energy: -222.749967 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -670.927887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.927887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.927887 (E_RNA) where: Base-Base interactions energy: -468.466 where: short stacking energy: -213.972 Base-Backbone interact. energy: 0.651 local terms energy: -203.112891 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -661.670787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.670787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.670787 (E_RNA) where: Base-Base interactions energy: -452.651 where: short stacking energy: -207.929 Base-Backbone interact. energy: -0.699 local terms energy: -208.320748 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -57.905 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -662.836095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.836095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.836095 (E_RNA) where: Base-Base interactions energy: -455.738 where: short stacking energy: -205.321 Base-Backbone interact. energy: -0.426 local terms energy: -206.672056 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -22.127 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -536.174124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.174124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174124 (E_RNA) where: Base-Base interactions energy: -358.432 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.711 local terms energy: -177.030936 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -508.789263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.789263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789263 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.526 local terms energy: -170.982871 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -31.249 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: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -491.974302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.974302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.974302 (E_RNA) where: Base-Base interactions energy: -333.426 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.436 local terms energy: -158.112804 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -32.638 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: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -479.576794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.576794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.576794 (E_RNA) where: Base-Base interactions energy: -322.096 where: short stacking energy: -149.460 Base-Backbone interact. energy: 1.582 local terms energy: -159.063231 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -485.110916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.110916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110916 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.484 local terms energy: -168.426617 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -30.580 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -735.836812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.836812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.836812 (E_RNA) where: Base-Base interactions energy: -492.691 where: short stacking energy: -232.923 Base-Backbone interact. energy: -0.001 local terms energy: -243.144179 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -70.399 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -709.480502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.480502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.480502 (E_RNA) where: Base-Base interactions energy: -474.485 where: short stacking energy: -221.084 Base-Backbone interact. energy: 0.478 local terms energy: -235.472936 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -68.262 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: 379 Temperature: 1.000000 Total energy: -660.570274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.570274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.570274 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -201.475 Base-Backbone interact. energy: 0.909 local terms energy: -219.180060 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -52.340 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -675.392211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.392211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.392211 (E_RNA) where: Base-Base interactions energy: -463.412 where: short stacking energy: -212.272 Base-Backbone interact. energy: -0.400 local terms energy: -211.580433 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -674.162875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.162875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.162875 (E_RNA) where: Base-Base interactions energy: -457.115 where: short stacking energy: -214.345 Base-Backbone interact. energy: -0.649 local terms energy: -216.398764 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -64.347 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -513.968350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.968350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.968350 (E_RNA) where: Base-Base interactions energy: -331.133 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.246 local terms energy: -182.588769 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -554.104824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104824 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -163.944 Base-Backbone interact. energy: 2.386 local terms energy: -181.574352 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -39.565 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: 379 Temperature: 1.250000 Total energy: -531.830019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.830019 (E_RNA) where: Base-Base interactions energy: -347.669 where: short stacking energy: -165.263 Base-Backbone interact. energy: 0.377 local terms energy: -184.537621 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -44.594 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -477.136280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.136280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.136280 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -145.905 Base-Backbone interact. energy: -1.533 local terms energy: -145.642014 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -25.225 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -472.340906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.340906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.340906 (E_RNA) where: Base-Base interactions energy: -322.777 where: short stacking energy: -144.253 Base-Backbone interact. energy: 2.398 local terms energy: -151.962519 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -25.581 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -727.685689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.685689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.685689 (E_RNA) where: Base-Base interactions energy: -498.033 where: short stacking energy: -243.048 Base-Backbone interact. energy: -0.003 local terms energy: -229.650579 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -39.071 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: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -703.728185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.728185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.728185 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -213.970 Base-Backbone interact. energy: -0.216 local terms energy: -231.679760 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -678.888289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.888289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.888289 (E_RNA) where: Base-Base interactions energy: -446.905 where: short stacking energy: -205.590 Base-Backbone interact. energy: -0.135 local terms energy: -231.848126 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -668.203753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.203753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.203753 (E_RNA) where: Base-Base interactions energy: -458.896 where: short stacking energy: -200.288 Base-Backbone interact. energy: -0.521 local terms energy: -208.786713 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -674.441583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.441583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.441583 (E_RNA) where: Base-Base interactions energy: -459.970 where: short stacking energy: -209.775 Base-Backbone interact. energy: -0.113 local terms energy: -214.358468 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -556.246869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246869 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.523 local terms energy: -193.855792 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -44.641 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -537.651601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.651601 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.372 local terms energy: -165.454339 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -505.710572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.710572 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.341 local terms energy: -162.093029 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -484.542908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.542908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.542908 (E_RNA) where: Base-Base interactions energy: -312.918 where: short stacking energy: -136.376 Base-Backbone interact. energy: 0.558 local terms energy: -172.183280 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -480.974415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.974415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.974415 (E_RNA) where: Base-Base interactions energy: -325.648 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.595 local terms energy: -154.730942 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -731.172977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.172977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.172977 (E_RNA) where: Base-Base interactions energy: -495.501 where: short stacking energy: -229.217 Base-Backbone interact. energy: 0.446 local terms energy: -236.118325 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -65.622 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -706.297955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.297955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.297955 (E_RNA) where: Base-Base interactions energy: -476.505 where: short stacking energy: -233.792 Base-Backbone interact. energy: -0.929 local terms energy: -228.863522 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -68.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -696.314473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.314473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.314473 (E_RNA) where: Base-Base interactions energy: -477.639 where: short stacking energy: -222.262 Base-Backbone interact. energy: -0.479 local terms energy: -218.196234 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -67.780 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: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -663.399892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.399892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.399892 (E_RNA) where: Base-Base interactions energy: -448.563 where: short stacking energy: -213.969 Base-Backbone interact. energy: -1.002 local terms energy: -213.835278 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -661.052377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.052377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.052377 (E_RNA) where: Base-Base interactions energy: -455.922 where: short stacking energy: -200.965 Base-Backbone interact. energy: -1.287 local terms energy: -203.843999 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -550.196127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196127 (E_RNA) where: Base-Base interactions energy: -362.096 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.405 local terms energy: -187.694974 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -505.257587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.257587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.257587 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -149.988 Base-Backbone interact. energy: 1.533 local terms energy: -175.606180 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -37.693 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -511.901961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.901961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.901961 (E_RNA) where: Base-Base interactions energy: -332.779 where: short stacking energy: -147.148 Base-Backbone interact. energy: 0.335 local terms energy: -179.458013 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -39.541 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -475.927813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.927813 (E_RNA) where: Base-Base interactions energy: -316.664 where: short stacking energy: -128.467 Base-Backbone interact. energy: 2.363 local terms energy: -161.626281 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -27.906 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: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -472.113252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.113252 (E_RNA) where: Base-Base interactions energy: -314.692 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.667 local terms energy: -156.754559 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -732.174932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.174932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.174932 (E_RNA) where: Base-Base interactions energy: -499.550 where: short stacking energy: -237.680 Base-Backbone interact. energy: -0.254 local terms energy: -232.370754 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -721.354096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.354096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.354096 (E_RNA) where: Base-Base interactions energy: -495.827 where: short stacking energy: -236.563 Base-Backbone interact. energy: -0.018 local terms energy: -225.508853 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -71.189 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -715.694535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694535 (E_RNA) where: Base-Base interactions energy: -476.862 where: short stacking energy: -229.746 Base-Backbone interact. energy: -0.156 local terms energy: -238.676572 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -67.969 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -688.544697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.544697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.544697 (E_RNA) where: Base-Base interactions energy: -480.058 where: short stacking energy: -223.145 Base-Backbone interact. energy: -0.619 local terms energy: -207.867529 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.085721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085721 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -184.559 Base-Backbone interact. energy: -0.920 local terms energy: -179.304437 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -49.747 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -639.230271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.230271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.230271 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -202.848 Base-Backbone interact. energy: -0.067 local terms energy: -195.033251 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -55.119 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -514.276925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.276925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.276925 (E_RNA) where: Base-Base interactions energy: -338.565 where: short stacking energy: -154.985 Base-Backbone interact. energy: -1.630 local terms energy: -174.081649 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -502.494775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.494775 (E_RNA) where: Base-Base interactions energy: -339.476 where: short stacking energy: -155.449 Base-Backbone interact. energy: 1.612 local terms energy: -164.630589 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -39.024 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: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -490.516668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.516668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.516668 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.781 local terms energy: -160.739817 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -470.842297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.842297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.842297 (E_RNA) where: Base-Base interactions energy: -304.708 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.726 local terms energy: -165.408500 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -730.868879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.868879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.868879 (E_RNA) where: Base-Base interactions energy: -496.212 where: short stacking energy: -230.212 Base-Backbone interact. energy: -1.752 local terms energy: -232.904585 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -709.825908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.825908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.825908 (E_RNA) where: Base-Base interactions energy: -483.456 where: short stacking energy: -224.884 Base-Backbone interact. energy: -0.142 local terms energy: -226.228066 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -682.291475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.291475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.291475 (E_RNA) where: Base-Base interactions energy: -480.646 where: short stacking energy: -223.144 Base-Backbone interact. energy: -0.125 local terms energy: -201.520522 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -29.886 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: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -679.126900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.126900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.126900 (E_RNA) where: Base-Base interactions energy: -468.628 where: short stacking energy: -223.975 Base-Backbone interact. energy: -0.332 local terms energy: -210.166700 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -66.776 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -571.066781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066781 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.110 local terms energy: -193.970383 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -634.564208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.564208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.564208 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -210.207 Base-Backbone interact. energy: -0.171 local terms energy: -193.180002 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -55.342 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -514.122928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122928 (E_RNA) where: Base-Base interactions energy: -333.462 where: short stacking energy: -146.379 Base-Backbone interact. energy: 2.241 local terms energy: -182.902105 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -536.497796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.497796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.497796 (E_RNA) where: Base-Base interactions energy: -354.485 where: short stacking energy: -147.540 Base-Backbone interact. energy: 0.474 local terms energy: -182.486724 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -41.516 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -460.313108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.313108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.313108 (E_RNA) where: Base-Base interactions energy: -316.358 where: short stacking energy: -135.420 Base-Backbone interact. energy: -1.060 local terms energy: -142.895107 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -435.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.493522 (E_RNA) where: Base-Base interactions energy: -274.112 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.551 local terms energy: -160.830155 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -24.618 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: 384 Temperature: 0.900000 Total energy: -732.903145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.903145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.903145 (E_RNA) where: Base-Base interactions energy: -498.590 where: short stacking energy: -234.483 Base-Backbone interact. energy: -0.683 local terms energy: -233.629379 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -34.851 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: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -707.381873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.381873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.381873 (E_RNA) where: Base-Base interactions energy: -476.456 where: short stacking energy: -219.605 Base-Backbone interact. energy: -0.746 local terms energy: -230.180288 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -63.638 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -696.680064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.680064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.680064 (E_RNA) where: Base-Base interactions energy: -473.480 where: short stacking energy: -224.209 Base-Backbone interact. energy: -0.033 local terms energy: -223.166993 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -678.984012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.984012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.984012 (E_RNA) where: Base-Base interactions energy: -468.271 where: short stacking energy: -213.161 Base-Backbone interact. energy: 0.423 local terms energy: -211.136246 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -58.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -644.816225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.816225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.816225 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -201.911 Base-Backbone interact. energy: 0.295 local terms energy: -202.859964 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -55.664 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: 384 Temperature: 1.150000 Total energy: -551.300271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.300271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.300271 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.339 local terms energy: -180.467880 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -43.547 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -526.678081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.678081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.678081 (E_RNA) where: Base-Base interactions energy: -342.856 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.677 local terms energy: -183.144768 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -491.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.392110 (E_RNA) where: Base-Base interactions energy: -323.602 where: short stacking energy: -159.348 Base-Backbone interact. energy: 0.806 local terms energy: -168.595781 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -38.684 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -480.213106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.213106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.213106 (E_RNA) where: Base-Base interactions energy: -313.134 where: short stacking energy: -129.187 Base-Backbone interact. energy: 0.190 local terms energy: -167.269195 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -30.833 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: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -446.216721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.216721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.216721 (E_RNA) where: Base-Base interactions energy: -306.618 where: short stacking energy: -124.931 Base-Backbone interact. energy: -1.644 local terms energy: -137.954614 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -722.822508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.822508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.822508 (E_RNA) where: Base-Base interactions energy: -491.440 where: short stacking energy: -228.556 Base-Backbone interact. energy: -1.158 local terms energy: -230.223615 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -713.874728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.874728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.874728 (E_RNA) where: Base-Base interactions energy: -492.826 where: short stacking energy: -231.488 Base-Backbone interact. energy: -0.829 local terms energy: -220.218946 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -702.279994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.279994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.279994 (E_RNA) where: Base-Base interactions energy: -480.130 where: short stacking energy: -231.402 Base-Backbone interact. energy: -0.055 local terms energy: -222.095484 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -65.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -684.485563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.485563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.485563 (E_RNA) where: Base-Base interactions energy: -474.548 where: short stacking energy: -220.855 Base-Backbone interact. energy: -0.390 local terms energy: -209.547902 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -648.784090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.784090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.784090 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -199.674 Base-Backbone interact. energy: -1.278 local terms energy: -206.459647 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -56.407 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -549.492676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492676 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.365 local terms energy: -177.518320 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -24.395 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -503.342683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.342683 (E_RNA) where: Base-Base interactions energy: -326.154 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.200 local terms energy: -176.988361 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -43.523 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: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -485.125948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.125948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.125948 (E_RNA) where: Base-Base interactions energy: -312.887 where: short stacking energy: -135.125 Base-Backbone interact. energy: 0.029 local terms energy: -172.267758 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -38.049 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -471.598167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.598167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.598167 (E_RNA) where: Base-Base interactions energy: -319.242 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.554 local terms energy: -151.802408 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -32.262 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -415.444627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.444627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444627 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.440 local terms energy: -140.397154 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -22.502 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -729.979218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.979218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.979218 (E_RNA) where: Base-Base interactions energy: -493.396 where: short stacking energy: -224.598 Base-Backbone interact. energy: -0.690 local terms energy: -235.893353 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -66.024 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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -712.149847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.149847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.149847 (E_RNA) where: Base-Base interactions energy: -493.824 where: short stacking energy: -221.879 Base-Backbone interact. energy: -0.629 local terms energy: -217.696937 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -701.835402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.835402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.835402 (E_RNA) where: Base-Base interactions energy: -476.792 where: short stacking energy: -215.331 Base-Backbone interact. energy: -0.513 local terms energy: -224.529951 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -684.366367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.366367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.366367 (E_RNA) where: Base-Base interactions energy: -466.871 where: short stacking energy: -217.048 Base-Backbone interact. energy: 1.001 local terms energy: -218.496354 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -57.380 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -640.870721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.870721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.870721 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -202.166 Base-Backbone interact. energy: -1.076 local terms energy: -201.963072 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -56.690 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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -536.960333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960333 (E_RNA) where: Base-Base interactions energy: -352.424 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.214 local terms energy: -184.322305 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -38.262 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -516.053756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.053756 (E_RNA) where: Base-Base interactions energy: -336.531 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.194 local terms energy: -179.328125 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -487.003839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.003839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.003839 (E_RNA) where: Base-Base interactions energy: -317.105 where: short stacking energy: -154.422 Base-Backbone interact. energy: 0.691 local terms energy: -170.589890 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -492.758319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.758319 (E_RNA) where: Base-Base interactions energy: -320.077 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.101 local terms energy: -172.579413 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -402.340264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.340264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.340264 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -121.117 Base-Backbone interact. energy: -1.177 local terms energy: -148.948140 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -734.336331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.336331 (E_RNA) where: Base-Base interactions energy: -500.634 where: short stacking energy: -239.281 Base-Backbone interact. energy: -0.107 local terms energy: -233.595560 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -67.867 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: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -707.446615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.446615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.446615 (E_RNA) where: Base-Base interactions energy: -488.546 where: short stacking energy: -213.759 Base-Backbone interact. energy: -0.793 local terms energy: -218.107129 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -691.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.615954 (E_RNA) where: Base-Base interactions energy: -467.070 where: short stacking energy: -221.448 Base-Backbone interact. energy: -0.256 local terms energy: -224.289807 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -675.369747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.369747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.369747 (E_RNA) where: Base-Base interactions energy: -466.179 where: short stacking energy: -224.951 Base-Backbone interact. energy: -0.679 local terms energy: -208.511962 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -60.942 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -644.550917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.550917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.550917 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -199.992 Base-Backbone interact. energy: -0.652 local terms energy: -209.579552 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -577.201441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201441 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -178.508 Base-Backbone interact. energy: -0.171 local terms energy: -190.614028 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -45.988 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: 387 Temperature: 1.200000 Total energy: -512.781938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.781938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.781938 (E_RNA) where: Base-Base interactions energy: -326.669 where: short stacking energy: -153.841 Base-Backbone interact. energy: 0.492 local terms energy: -186.604598 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -469.425085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.425085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.425085 (E_RNA) where: Base-Base interactions energy: -314.636 where: short stacking energy: -142.048 Base-Backbone interact. energy: 1.183 local terms energy: -155.972181 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -31.514 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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -471.276689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.276689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.276689 (E_RNA) where: Base-Base interactions energy: -307.990 where: short stacking energy: -134.621 Base-Backbone interact. energy: 0.521 local terms energy: -163.807385 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -397.179153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.179153 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.902 local terms energy: -135.978768 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -23.113 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -732.645925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.645925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.645925 (E_RNA) where: Base-Base interactions energy: -505.316 where: short stacking energy: -231.684 Base-Backbone interact. energy: -0.798 local terms energy: -226.532336 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -61.657 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -709.068866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.068866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.068866 (E_RNA) where: Base-Base interactions energy: -487.809 where: short stacking energy: -221.815 Base-Backbone interact. energy: -1.022 local terms energy: -220.237661 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -65.653 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -701.578599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.578599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.578599 (E_RNA) where: Base-Base interactions energy: -464.729 where: short stacking energy: -219.796 Base-Backbone interact. energy: -0.230 local terms energy: -236.620061 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -674.442242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.442242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.442242 (E_RNA) where: Base-Base interactions energy: -461.553 where: short stacking energy: -211.454 Base-Backbone interact. energy: 0.330 local terms energy: -213.219699 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -648.661050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.661050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.661050 (E_RNA) where: Base-Base interactions energy: -451.609 where: short stacking energy: -203.435 Base-Backbone interact. energy: -0.245 local terms energy: -196.807810 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -58.171 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -551.751687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.751687 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -157.571 Base-Backbone interact. energy: 0.680 local terms energy: -183.747168 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -37.803 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -506.325831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.325831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.325831 (E_RNA) where: Base-Base interactions energy: -327.684 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.400 local terms energy: -178.241467 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -35.694 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -488.600055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.600055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600055 (E_RNA) where: Base-Base interactions energy: -329.187 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.427 local terms energy: -158.986097 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -36.610 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -429.400339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.400339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.400339 (E_RNA) where: Base-Base interactions energy: -268.056 where: short stacking energy: -117.646 Base-Backbone interact. energy: 1.105 local terms energy: -162.448924 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -488.100584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.100584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.100584 (E_RNA) where: Base-Base interactions energy: -329.799 where: short stacking energy: -140.346 Base-Backbone interact. energy: -1.885 local terms energy: -156.417061 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -28.814 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -723.192252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.192252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.192252 (E_RNA) where: Base-Base interactions energy: -495.644 where: short stacking energy: -234.949 Base-Backbone interact. energy: -0.066 local terms energy: -227.482921 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -71.208 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -713.622288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.622288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.622288 (E_RNA) where: Base-Base interactions energy: -489.454 where: short stacking energy: -232.099 Base-Backbone interact. energy: -0.837 local terms energy: -223.331370 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -67.657 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -705.623637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.623637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.623637 (E_RNA) where: Base-Base interactions energy: -467.731 where: short stacking energy: -216.147 Base-Backbone interact. energy: -0.702 local terms energy: -237.191060 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -65.229 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -652.703756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.703756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.703756 (E_RNA) where: Base-Base interactions energy: -454.523 where: short stacking energy: -203.113 Base-Backbone interact. energy: 1.741 local terms energy: -199.921644 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -55.546 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -650.373142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.373142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373142 (E_RNA) where: Base-Base interactions energy: -453.421 where: short stacking energy: -192.749 Base-Backbone interact. energy: 2.702 local terms energy: -199.653695 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -48.861 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: 389 Temperature: 1.150000 Total energy: -581.539369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539369 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -180.102 Base-Backbone interact. energy: 0.818 local terms energy: -175.672720 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -498.672920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.672920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.672920 (E_RNA) where: Base-Base interactions energy: -324.042 where: short stacking energy: -129.180 Base-Backbone interact. energy: -1.921 local terms energy: -172.710352 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -33.858 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: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -487.092828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.092828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.092828 (E_RNA) where: Base-Base interactions energy: -339.186 where: short stacking energy: -148.173 Base-Backbone interact. energy: 0.690 local terms energy: -148.596413 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -436.112451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.112451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.112451 (E_RNA) where: Base-Base interactions energy: -286.736 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.140 local terms energy: -149.236363 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -473.669897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669897 (E_RNA) where: Base-Base interactions energy: -313.601 where: short stacking energy: -138.707 Base-Backbone interact. energy: -1.874 local terms energy: -158.195726 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -32.434 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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -726.699111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.699111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.699111 (E_RNA) where: Base-Base interactions energy: -494.758 where: short stacking energy: -235.076 Base-Backbone interact. energy: -0.297 local terms energy: -231.644000 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -68.484 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -709.276323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.276323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.276323 (E_RNA) where: Base-Base interactions energy: -496.634 where: short stacking energy: -230.776 Base-Backbone interact. energy: -0.552 local terms energy: -212.090022 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -690.718067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.718067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.718067 (E_RNA) where: Base-Base interactions energy: -471.666 where: short stacking energy: -218.018 Base-Backbone interact. energy: 0.530 local terms energy: -219.581687 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -670.921657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.921657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.921657 (E_RNA) where: Base-Base interactions energy: -469.209 where: short stacking energy: -213.087 Base-Backbone interact. energy: 0.431 local terms energy: -202.143335 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -56.625 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: 390 Temperature: 1.100000 Total energy: -678.189663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.189663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.189663 (E_RNA) where: Base-Base interactions energy: -459.611 where: short stacking energy: -201.517 Base-Backbone interact. energy: -0.568 local terms energy: -218.010479 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -56.310 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -580.232960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.232960 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -173.923 Base-Backbone interact. energy: 4.907 local terms energy: -178.786609 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -550.050373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050373 (E_RNA) where: Base-Base interactions energy: -347.519 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.469 local terms energy: -202.062169 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -42.594 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: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -499.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067339 (E_RNA) where: Base-Base interactions energy: -345.734 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.407 local terms energy: -152.926057 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -41.158 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -489.603630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603630 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -145.403 Base-Backbone interact. energy: 2.235 local terms energy: -158.609631 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -402.172791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.172791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.172791 (E_RNA) where: Base-Base interactions energy: -261.190 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.251 local terms energy: -140.731695 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -26.637 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -728.492122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.492122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.492122 (E_RNA) where: Base-Base interactions energy: -492.639 where: short stacking energy: -218.699 Base-Backbone interact. energy: -0.432 local terms energy: -235.421385 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -721.215140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.215140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.215140 (E_RNA) where: Base-Base interactions energy: -488.049 where: short stacking energy: -234.015 Base-Backbone interact. energy: -0.650 local terms energy: -232.515992 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -689.454075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.454075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.454075 (E_RNA) where: Base-Base interactions energy: -468.047 where: short stacking energy: -224.557 Base-Backbone interact. energy: 0.015 local terms energy: -221.421903 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -67.606 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -683.404178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.404178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.404178 (E_RNA) where: Base-Base interactions energy: -455.887 where: short stacking energy: -212.421 Base-Backbone interact. energy: -0.546 local terms energy: -226.970651 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -651.577969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.577969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.577969 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -200.824 Base-Backbone interact. energy: -0.486 local terms energy: -207.011128 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -55.567 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -578.663355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663355 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -176.206 Base-Backbone interact. energy: 0.517 local terms energy: -186.422053 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -517.730173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.730173 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.752 local terms energy: -167.496897 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -493.359447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.359447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.359447 (E_RNA) where: Base-Base interactions energy: -330.448 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.229 local terms energy: -162.682304 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -480.448567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.448567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.448567 (E_RNA) where: Base-Base interactions energy: -313.182 where: short stacking energy: -132.528 Base-Backbone interact. energy: -2.592 local terms energy: -164.675177 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -398.268214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.268214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.268214 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -115.708 Base-Backbone interact. energy: 0.740 local terms energy: -148.113719 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.843 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -735.116511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.116511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.116511 (E_RNA) where: Base-Base interactions energy: -499.417 where: short stacking energy: -239.327 Base-Backbone interact. energy: -1.135 local terms energy: -234.564412 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -720.586805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.586805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.586805 (E_RNA) where: Base-Base interactions energy: -487.686 where: short stacking energy: -229.103 Base-Backbone interact. energy: 0.247 local terms energy: -233.148134 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -25.600 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -705.633319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.633319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.633319 (E_RNA) where: Base-Base interactions energy: -480.329 where: short stacking energy: -219.771 Base-Backbone interact. energy: 0.745 local terms energy: -226.049521 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -685.111247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.111247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.111247 (E_RNA) where: Base-Base interactions energy: -477.077 where: short stacking energy: -221.698 Base-Backbone interact. energy: -1.433 local terms energy: -206.601548 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -625.845455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.845455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.845455 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -187.208 Base-Backbone interact. energy: -0.192 local terms energy: -200.814704 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -33.184 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -622.546749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.546749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.546749 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -197.922 Base-Backbone interact. energy: -0.199 local terms energy: -194.510124 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -511.388085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.388085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.388085 (E_RNA) where: Base-Base interactions energy: -340.930 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.121 local terms energy: -170.337160 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -29.546 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -503.251784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.251784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.251784 (E_RNA) where: Base-Base interactions energy: -326.658 where: short stacking energy: -144.641 Base-Backbone interact. energy: -1.134 local terms energy: -175.459680 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -486.025272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.025272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025272 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -151.427 Base-Backbone interact. energy: 0.627 local terms energy: -147.921521 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -35.889 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -385.181729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.181729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.181729 (E_RNA) where: Base-Base interactions energy: -243.335 where: short stacking energy: -102.515 Base-Backbone interact. energy: -0.793 local terms energy: -141.053461 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -735.190443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.190443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.190443 (E_RNA) where: Base-Base interactions energy: -505.403 where: short stacking energy: -233.636 Base-Backbone interact. energy: -0.388 local terms energy: -229.398778 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -716.791674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.791674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.791674 (E_RNA) where: Base-Base interactions energy: -485.043 where: short stacking energy: -223.155 Base-Backbone interact. energy: -0.151 local terms energy: -231.597708 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -688.497554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.497554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.497554 (E_RNA) where: Base-Base interactions energy: -461.382 where: short stacking energy: -214.919 Base-Backbone interact. energy: 0.448 local terms energy: -227.563680 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -70.107 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -665.753494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.753494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.753494 (E_RNA) where: Base-Base interactions energy: -452.572 where: short stacking energy: -200.885 Base-Backbone interact. energy: -0.114 local terms energy: -213.067101 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -57.042 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -677.709519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.709519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.709519 (E_RNA) where: Base-Base interactions energy: -470.444 where: short stacking energy: -215.276 Base-Backbone interact. energy: -0.038 local terms energy: -207.227625 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -601.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502070 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -180.761 Base-Backbone interact. energy: -0.336 local terms energy: -194.049760 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -502.390392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.390392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.390392 (E_RNA) where: Base-Base interactions energy: -343.660 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.700 local terms energy: -158.031209 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -33.511 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: 393 Temperature: 1.250000 Total energy: -520.130081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.130081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.130081 (E_RNA) where: Base-Base interactions energy: -344.296 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.437 local terms energy: -175.396726 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -486.595750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.595750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.595750 (E_RNA) where: Base-Base interactions energy: -332.233 where: short stacking energy: -129.749 Base-Backbone interact. energy: 5.861 local terms energy: -160.223423 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -387.949540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.949540 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.836 local terms energy: -137.690640 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -23.317 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -746.582610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.582610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.582610 (E_RNA) where: Base-Base interactions energy: -505.828 where: short stacking energy: -243.021 Base-Backbone interact. energy: -0.741 local terms energy: -240.013710 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -72.381 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -721.879026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.879026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.879026 (E_RNA) where: Base-Base interactions energy: -495.775 where: short stacking energy: -240.451 Base-Backbone interact. energy: -0.040 local terms energy: -226.063870 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -690.479334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.479334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.479334 (E_RNA) where: Base-Base interactions energy: -476.055 where: short stacking energy: -221.810 Base-Backbone interact. energy: -0.949 local terms energy: -213.475522 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -59.625 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -679.758912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.758912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.758912 (E_RNA) where: Base-Base interactions energy: -458.933 where: short stacking energy: -213.160 Base-Backbone interact. energy: 1.214 local terms energy: -222.039386 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -64.205 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -655.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.666568 (E_RNA) where: Base-Base interactions energy: -453.954 where: short stacking energy: -211.763 Base-Backbone interact. energy: -0.127 local terms energy: -201.585167 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -63.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -599.736493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736493 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -194.863 Base-Backbone interact. energy: 1.092 local terms energy: -190.751553 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -504.697418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.697418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.697418 (E_RNA) where: Base-Base interactions energy: -333.853 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.377 local terms energy: -170.467179 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -34.196 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -510.742614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.742614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.742614 (E_RNA) where: Base-Base interactions energy: -341.679 where: short stacking energy: -153.338 Base-Backbone interact. energy: 2.423 local terms energy: -171.486302 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -38.581 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -463.188944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.188944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.188944 (E_RNA) where: Base-Base interactions energy: -304.857 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.025 local terms energy: -158.307034 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -31.268 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -408.945051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.945051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.945051 (E_RNA) where: Base-Base interactions energy: -242.042 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.908 local terms energy: -165.995387 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -734.503739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.503739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.503739 (E_RNA) where: Base-Base interactions energy: -503.727 where: short stacking energy: -232.648 Base-Backbone interact. energy: -0.084 local terms energy: -230.692021 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -71.805 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -721.229439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.229439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.229439 (E_RNA) where: Base-Base interactions energy: -480.938 where: short stacking energy: -226.599 Base-Backbone interact. energy: -0.465 local terms energy: -239.825700 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -70.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -697.897750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.897750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.897750 (E_RNA) where: Base-Base interactions energy: -466.988 where: short stacking energy: -221.446 Base-Backbone interact. energy: -3.810 local terms energy: -227.099439 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -673.553713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.553713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.553713 (E_RNA) where: Base-Base interactions energy: -454.057 where: short stacking energy: -204.729 Base-Backbone interact. energy: -0.681 local terms energy: -218.815000 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -667.804937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.804937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.804937 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -202.997 Base-Backbone interact. energy: -0.537 local terms energy: -223.717291 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -58.482 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -602.239103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239103 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -186.740 Base-Backbone interact. energy: -0.123 local terms energy: -200.578315 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -28.403 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -525.360827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.360827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360827 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.916 local terms energy: -177.274200 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -493.521649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.521649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.521649 (E_RNA) where: Base-Base interactions energy: -336.817 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.110 local terms energy: -156.594677 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -486.245201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.245201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.245201 (E_RNA) where: Base-Base interactions energy: -313.074 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.397 local terms energy: -172.775110 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -43.222 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -352.313100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.313100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.313100 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -100.051 Base-Backbone interact. energy: 2.388 local terms energy: -127.124212 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -14.920 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -719.086912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.086912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.086912 (E_RNA) where: Base-Base interactions energy: -480.581 where: short stacking energy: -229.317 Base-Backbone interact. energy: -0.182 local terms energy: -238.324562 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -66.902 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -723.295854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.295854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.295854 (E_RNA) where: Base-Base interactions energy: -487.445 where: short stacking energy: -238.111 Base-Backbone interact. energy: -0.326 local terms energy: -235.524268 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -71.110 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -703.859911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.859911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.859911 (E_RNA) where: Base-Base interactions energy: -475.091 where: short stacking energy: -219.011 Base-Backbone interact. energy: -0.150 local terms energy: -228.618988 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -67.167 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -667.078948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.078948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.078948 (E_RNA) where: Base-Base interactions energy: -448.555 where: short stacking energy: -204.712 Base-Backbone interact. energy: -0.295 local terms energy: -218.229404 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -60.068 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -686.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.173428 (E_RNA) where: Base-Base interactions energy: -486.234 where: short stacking energy: -217.161 Base-Backbone interact. energy: -0.059 local terms energy: -199.880323 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -62.223 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -612.362969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.362969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362969 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -192.710 Base-Backbone interact. energy: -0.338 local terms energy: -190.007088 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.286 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -520.027644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.027644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.027644 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -152.873 Base-Backbone interact. energy: 0.555 local terms energy: -183.916601 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -38.208 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -483.628172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.628172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628172 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.372 local terms energy: -157.331034 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -31.386 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -490.356883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.356883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.356883 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.403 local terms energy: -153.581633 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -42.551 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -332.595624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.595624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.595624 (E_RNA) where: Base-Base interactions energy: -198.818 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.410 local terms energy: -133.367461 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -732.554052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.554052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.554052 (E_RNA) where: Base-Base interactions energy: -492.323 where: short stacking energy: -233.402 Base-Backbone interact. energy: -0.070 local terms energy: -240.160965 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -717.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.976885 (E_RNA) where: Base-Base interactions energy: -489.044 where: short stacking energy: -226.896 Base-Backbone interact. energy: -0.012 local terms energy: -228.921144 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -33.546 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -691.473670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.473670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.473670 (E_RNA) where: Base-Base interactions energy: -467.375 where: short stacking energy: -211.825 Base-Backbone interact. energy: -0.420 local terms energy: -223.678628 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -695.224276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.224276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.224276 (E_RNA) where: Base-Base interactions energy: -486.334 where: short stacking energy: -229.570 Base-Backbone interact. energy: -0.149 local terms energy: -208.740488 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -659.782157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.782157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.782157 (E_RNA) where: Base-Base interactions energy: -452.261 where: short stacking energy: -208.375 Base-Backbone interact. energy: -0.444 local terms energy: -207.076681 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -58.145 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -620.786394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.786394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.786394 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -188.579 Base-Backbone interact. energy: -0.134 local terms energy: -203.053427 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -522.110839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110839 (E_RNA) where: Base-Base interactions energy: -343.152 where: short stacking energy: -165.023 Base-Backbone interact. energy: 0.187 local terms energy: -179.146254 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -28.609 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -493.378986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.378986 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.577 local terms energy: -164.697010 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -23.749 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -478.659959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.659959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659959 (E_RNA) where: Base-Base interactions energy: -307.311 where: short stacking energy: -124.318 Base-Backbone interact. energy: -1.085 local terms energy: -170.263288 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -336.825840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825840 (E_RNA) where: Base-Base interactions energy: -201.903 where: short stacking energy: -99.576 Base-Backbone interact. energy: -0.868 local terms energy: -134.055034 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -743.465793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.465793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.465793 (E_RNA) where: Base-Base interactions energy: -509.776 where: short stacking energy: -236.953 Base-Backbone interact. energy: -0.346 local terms energy: -233.343216 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -707.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.897051 (E_RNA) where: Base-Base interactions energy: -488.359 where: short stacking energy: -230.693 Base-Backbone interact. energy: 0.023 local terms energy: -219.561033 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -64.646 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -688.895733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.895733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.895733 (E_RNA) where: Base-Base interactions energy: -477.696 where: short stacking energy: -214.708 Base-Backbone interact. energy: -0.781 local terms energy: -210.417989 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -62.572 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: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -675.386679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.386679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.386679 (E_RNA) where: Base-Base interactions energy: -466.617 where: short stacking energy: -219.292 Base-Backbone interact. energy: -0.964 local terms energy: -207.806136 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -61.495 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -610.977584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.977584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977584 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -201.706 Base-Backbone interact. energy: -0.097 local terms energy: -187.486918 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -55.702 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -640.475735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.475735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.475735 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -193.944 Base-Backbone interact. energy: -1.056 local terms energy: -199.254068 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -58.803 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -508.789504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.789504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789504 (E_RNA) where: Base-Base interactions energy: -341.155 where: short stacking energy: -154.140 Base-Backbone interact. energy: -2.282 local terms energy: -165.352312 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -33.439 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -508.684770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.684770 (E_RNA) where: Base-Base interactions energy: -339.786 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.826 local terms energy: -168.072585 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -36.138 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -487.768095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768095 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -128.374 Base-Backbone interact. energy: 1.554 local terms energy: -159.997918 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -27.613 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -330.028895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.028895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.028895 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.769 local terms energy: -135.115585 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -737.617094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.617094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.617094 (E_RNA) where: Base-Base interactions energy: -498.515 where: short stacking energy: -236.397 Base-Backbone interact. energy: -0.047 local terms energy: -239.055252 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -71.543 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -720.570721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.570721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.570721 (E_RNA) where: Base-Base interactions energy: -487.723 where: short stacking energy: -227.682 Base-Backbone interact. energy: -0.674 local terms energy: -232.174127 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -67.749 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -699.828150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.828150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.828150 (E_RNA) where: Base-Base interactions energy: -480.730 where: short stacking energy: -223.790 Base-Backbone interact. energy: -0.322 local terms energy: -218.775545 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -680.059182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.059182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.059182 (E_RNA) where: Base-Base interactions energy: -477.242 where: short stacking energy: -215.533 Base-Backbone interact. energy: -0.178 local terms energy: -202.638228 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -58.438 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: 399 Temperature: 1.100000 Total energy: -620.268606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.268606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.268606 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -188.950 Base-Backbone interact. energy: -0.293 local terms energy: -194.364395 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -51.274 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -618.143923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.143923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.143923 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -186.697 Base-Backbone interact. energy: -0.227 local terms energy: -201.926581 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -53.454 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -498.521398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.521398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521398 (E_RNA) where: Base-Base interactions energy: -326.753 where: short stacking energy: -146.675 Base-Backbone interact. energy: 0.339 local terms energy: -172.107317 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -531.442993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442993 (E_RNA) where: Base-Base interactions energy: -352.543 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.895 local terms energy: -178.005023 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -481.305517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.305517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.305517 (E_RNA) where: Base-Base interactions energy: -337.323 where: short stacking energy: -136.061 Base-Backbone interact. energy: 0.277 local terms energy: -144.258850 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -355.303969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.303969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.303969 (E_RNA) where: Base-Base interactions energy: -217.860 where: short stacking energy: -102.304 Base-Backbone interact. energy: 0.606 local terms energy: -138.050048 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -18.578 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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -728.309887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.309887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.309887 (E_RNA) where: Base-Base interactions energy: -491.995 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.184 local terms energy: -236.131016 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -66.786 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: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -716.784406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.784406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.784406 (E_RNA) where: Base-Base interactions energy: -492.622 where: short stacking energy: -229.632 Base-Backbone interact. energy: -0.459 local terms energy: -223.703996 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -711.421673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.421673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.421673 (E_RNA) where: Base-Base interactions energy: -482.273 where: short stacking energy: -228.635 Base-Backbone interact. energy: -0.085 local terms energy: -229.063276 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -685.008620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.008620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.008620 (E_RNA) where: Base-Base interactions energy: -465.981 where: short stacking energy: -215.318 Base-Backbone interact. energy: -0.422 local terms energy: -218.604804 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -62.793 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -648.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.523531 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -189.661 Base-Backbone interact. energy: -1.117 local terms energy: -203.947819 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -33.305 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: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -589.010868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010868 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.316 local terms energy: -180.683048 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -535.128261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128261 (E_RNA) where: Base-Base interactions energy: -358.886 where: short stacking energy: -152.474 Base-Backbone interact. energy: 3.322 local terms energy: -179.564894 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -487.207391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.207391 (E_RNA) where: Base-Base interactions energy: -322.403 where: short stacking energy: -139.965 Base-Backbone interact. energy: 1.172 local terms energy: -165.976415 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -28.808 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -494.889139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.889139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.889139 (E_RNA) where: Base-Base interactions energy: -338.088 where: short stacking energy: -143.256 Base-Backbone interact. energy: 2.270 local terms energy: -159.071344 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -26.567 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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -342.425011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.425011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.425011 (E_RNA) where: Base-Base interactions energy: -212.522 where: short stacking energy: -101.455 Base-Backbone interact. energy: 2.945 local terms energy: -132.847712 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -722.102707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.102707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.102707 (E_RNA) where: Base-Base interactions energy: -487.743 where: short stacking energy: -222.515 Base-Backbone interact. energy: -0.762 local terms energy: -233.598496 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -64.729 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -712.947880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.947880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.947880 (E_RNA) where: Base-Base interactions energy: -500.607 where: short stacking energy: -233.506 Base-Backbone interact. energy: -1.675 local terms energy: -210.665806 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -64.871 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: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -695.862506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.862506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.862506 (E_RNA) where: Base-Base interactions energy: -471.892 where: short stacking energy: -217.523 Base-Backbone interact. energy: -0.356 local terms energy: -223.614968 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -670.038762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.038762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.038762 (E_RNA) where: Base-Base interactions energy: -452.285 where: short stacking energy: -197.273 Base-Backbone interact. energy: 0.716 local terms energy: -218.470298 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -675.876411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.876411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.876411 (E_RNA) where: Base-Base interactions energy: -458.745 where: short stacking energy: -203.482 Base-Backbone interact. energy: -1.309 local terms energy: -215.822675 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -587.070163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.070163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070163 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.324 local terms energy: -161.392658 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -42.996 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -551.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045250 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.997 local terms energy: -189.579355 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -37.628 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -518.845291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.845291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.845291 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.674 local terms energy: -166.427592 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -484.163934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163934 (E_RNA) where: Base-Base interactions energy: -320.063 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.497 local terms energy: -164.597502 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -359.705235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.705235 (E_RNA) where: Base-Base interactions energy: -213.751 where: short stacking energy: -103.112 Base-Backbone interact. energy: -1.454 local terms energy: -144.500439 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -726.108374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.108374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.108374 (E_RNA) where: Base-Base interactions energy: -499.956 where: short stacking energy: -235.026 Base-Backbone interact. energy: -0.024 local terms energy: -226.128527 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -719.925000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.925000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.925000 (E_RNA) where: Base-Base interactions energy: -494.727 where: short stacking energy: -233.380 Base-Backbone interact. energy: 0.915 local terms energy: -226.112331 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -64.927 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -697.498225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.498225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.498225 (E_RNA) where: Base-Base interactions energy: -472.414 where: short stacking energy: -212.105 Base-Backbone interact. energy: -0.136 local terms energy: -224.947869 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -63.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -659.614679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.614679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.614679 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -206.540 Base-Backbone interact. energy: -0.484 local terms energy: -217.600103 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -659.777736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.777736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.777736 (E_RNA) where: Base-Base interactions energy: -461.505 where: short stacking energy: -215.553 Base-Backbone interact. energy: -0.341 local terms energy: -197.931616 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -609.149208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.149208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149208 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.256 local terms energy: -199.576323 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -538.928518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928518 (E_RNA) where: Base-Base interactions energy: -357.704 where: short stacking energy: -160.486 Base-Backbone interact. energy: 4.326 local terms energy: -185.550405 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -528.208996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.208996 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -167.989 Base-Backbone interact. energy: 1.097 local terms energy: -164.706583 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.958 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -502.027892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.027892 (E_RNA) where: Base-Base interactions energy: -344.153 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.452 local terms energy: -157.422601 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -355.274160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.274160 (E_RNA) where: Base-Base interactions energy: -212.323 where: short stacking energy: -105.100 Base-Backbone interact. energy: 0.068 local terms energy: -143.018711 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -15.234 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -735.319594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.319594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.319594 (E_RNA) where: Base-Base interactions energy: -492.729 where: short stacking energy: -228.245 Base-Backbone interact. energy: -0.575 local terms energy: -242.015316 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -33.174 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -716.866127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.866127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.866127 (E_RNA) where: Base-Base interactions energy: -502.288 where: short stacking energy: -241.647 Base-Backbone interact. energy: -0.123 local terms energy: -214.455018 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -66.610 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: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -688.564815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.564815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.564815 (E_RNA) where: Base-Base interactions energy: -469.336 where: short stacking energy: -217.901 Base-Backbone interact. energy: -1.055 local terms energy: -218.173900 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -648.771512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.771512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.771512 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -202.035 Base-Backbone interact. energy: 0.065 local terms energy: -216.316909 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -57.905 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -653.931571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.931571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.931571 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -206.051 Base-Backbone interact. energy: -0.815 local terms energy: -205.672211 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -605.673319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.673319 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -180.921 Base-Backbone interact. energy: 1.767 local terms energy: -194.777375 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -55.916 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -512.310793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310793 (E_RNA) where: Base-Base interactions energy: -345.734 where: short stacking energy: -154.787 Base-Backbone interact. energy: 0.290 local terms energy: -166.867097 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -494.939243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.939243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.939243 (E_RNA) where: Base-Base interactions energy: -318.360 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.579 local terms energy: -176.000373 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -39.670 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -470.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651547 (E_RNA) where: Base-Base interactions energy: -304.460 where: short stacking energy: -138.644 Base-Backbone interact. energy: 3.295 local terms energy: -169.486310 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -405.606215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.606215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.606215 (E_RNA) where: Base-Base interactions energy: -241.872 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.032 local terms energy: -163.702208 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -735.646273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.646273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.646273 (E_RNA) where: Base-Base interactions energy: -498.419 where: short stacking energy: -235.735 Base-Backbone interact. energy: -0.219 local terms energy: -237.007789 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -700.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.368993 (E_RNA) where: Base-Base interactions energy: -478.930 where: short stacking energy: -224.937 Base-Backbone interact. energy: -0.090 local terms energy: -221.348951 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -698.981130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.981130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.981130 (E_RNA) where: Base-Base interactions energy: -485.194 where: short stacking energy: -223.313 Base-Backbone interact. energy: -0.093 local terms energy: -213.693867 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -61.952 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -670.003619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.003619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.003619 (E_RNA) where: Base-Base interactions energy: -452.354 where: short stacking energy: -201.741 Base-Backbone interact. energy: -1.451 local terms energy: -216.198453 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -664.155761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.155761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.155761 (E_RNA) where: Base-Base interactions energy: -452.772 where: short stacking energy: -210.680 Base-Backbone interact. energy: -0.821 local terms energy: -210.562725 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -595.293341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293341 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.674 local terms energy: -190.907133 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.363 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -515.891531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891531 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.083 local terms energy: -170.055874 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -512.132419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132419 (E_RNA) where: Base-Base interactions energy: -351.142 where: short stacking energy: -156.653 Base-Backbone interact. energy: 0.780 local terms energy: -161.770195 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -39.618 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -464.448259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.448259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448259 (E_RNA) where: Base-Base interactions energy: -302.715 where: short stacking energy: -136.844 Base-Backbone interact. energy: -1.126 local terms energy: -160.607471 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -393.198383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.198383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.198383 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.025 local terms energy: -142.357761 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -28.406 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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -727.610856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.610856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.610856 (E_RNA) where: Base-Base interactions energy: -494.275 where: short stacking energy: -235.055 Base-Backbone interact. energy: -0.724 local terms energy: -232.611768 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -719.184241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.184241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.184241 (E_RNA) where: Base-Base interactions energy: -496.979 where: short stacking energy: -218.903 Base-Backbone interact. energy: 0.112 local terms energy: -222.317457 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -59.444 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -709.685707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.685707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.685707 (E_RNA) where: Base-Base interactions energy: -479.342 where: short stacking energy: -221.497 Base-Backbone interact. energy: -0.315 local terms energy: -230.028607 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -67.624 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -666.570014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.570014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.570014 (E_RNA) where: Base-Base interactions energy: -459.207 where: short stacking energy: -205.850 Base-Backbone interact. energy: -0.545 local terms energy: -206.818142 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -662.097598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.097598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.097598 (E_RNA) where: Base-Base interactions energy: -454.866 where: short stacking energy: -207.252 Base-Backbone interact. energy: -0.396 local terms energy: -206.836009 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -61.027 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -551.199612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.199612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199612 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -179.296 Base-Backbone interact. energy: -1.366 local terms energy: -170.547063 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -505.546592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.546592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.546592 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -145.251 Base-Backbone interact. energy: -1.480 local terms energy: -169.333711 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -26.760 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -492.412690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412690 (E_RNA) where: Base-Base interactions energy: -329.777 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.821 local terms energy: -161.814842 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -30.695 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -481.846493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.846493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.846493 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -146.214 Base-Backbone interact. energy: 0.135 local terms energy: -160.003612 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -31.572 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: 405 Temperature: 1.350000 Total energy: -406.594895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.594895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.594895 (E_RNA) where: Base-Base interactions energy: -259.353 where: short stacking energy: -117.276 Base-Backbone interact. energy: -1.152 local terms energy: -146.090222 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -739.622796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.622796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.622796 (E_RNA) where: Base-Base interactions energy: -503.943 where: short stacking energy: -241.425 Base-Backbone interact. energy: -0.276 local terms energy: -235.404296 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -69.630 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -711.321045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.321045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.321045 (E_RNA) where: Base-Base interactions energy: -496.918 where: short stacking energy: -228.371 Base-Backbone interact. energy: 0.625 local terms energy: -215.028055 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -66.161 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -705.448889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.448889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.448889 (E_RNA) where: Base-Base interactions energy: -478.315 where: short stacking energy: -224.507 Base-Backbone interact. energy: -0.763 local terms energy: -226.371499 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -666.866674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.866674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.866674 (E_RNA) where: Base-Base interactions energy: -460.424 where: short stacking energy: -206.379 Base-Backbone interact. energy: -0.161 local terms energy: -206.281449 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -645.164910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.164910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.164910 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -194.474 Base-Backbone interact. energy: -0.830 local terms energy: -196.675054 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -50.418 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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -550.520958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520958 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.407 local terms energy: -178.289543 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -27.390 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -503.923111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.923111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923111 (E_RNA) where: Base-Base interactions energy: -327.297 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.467 local terms energy: -176.159616 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -34.188 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -505.763110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.763110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763110 (E_RNA) where: Base-Base interactions energy: -337.801 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.694 local terms energy: -167.268069 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -435.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.536037 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.272 local terms energy: -167.086168 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -28.726 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -446.655590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655590 (E_RNA) where: Base-Base interactions energy: -300.985 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.834 local terms energy: -144.836870 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -33.840 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -726.449981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.449981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.449981 (E_RNA) where: Base-Base interactions energy: -496.467 where: short stacking energy: -237.346 Base-Backbone interact. energy: -0.047 local terms energy: -229.936403 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -730.459402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.459402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459402 (E_RNA) where: Base-Base interactions energy: -497.420 where: short stacking energy: -230.067 Base-Backbone interact. energy: 1.169 local terms energy: -234.207802 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -70.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -697.829981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.829981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.829981 (E_RNA) where: Base-Base interactions energy: -475.956 where: short stacking energy: -222.053 Base-Backbone interact. energy: -0.531 local terms energy: -221.342827 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -661.712211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.712211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.712211 (E_RNA) where: Base-Base interactions energy: -449.359 where: short stacking energy: -215.541 Base-Backbone interact. energy: -1.110 local terms energy: -211.243872 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -27.517 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: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -663.740149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.740149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.740149 (E_RNA) where: Base-Base interactions energy: -451.236 where: short stacking energy: -208.743 Base-Backbone interact. energy: -0.027 local terms energy: -212.476714 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -538.338694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.338694 (E_RNA) where: Base-Base interactions energy: -353.457 where: short stacking energy: -172.916 Base-Backbone interact. energy: 1.392 local terms energy: -186.273647 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.386 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: 407 Temperature: 1.200000 Total energy: -503.336476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.336476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336476 (E_RNA) where: Base-Base interactions energy: -340.854 where: short stacking energy: -156.961 Base-Backbone interact. energy: 0.756 local terms energy: -163.238568 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -490.848634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.848634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.848634 (E_RNA) where: Base-Base interactions energy: -324.437 where: short stacking energy: -148.362 Base-Backbone interact. energy: -1.350 local terms energy: -165.062050 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -436.482312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.482312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.482312 (E_RNA) where: Base-Base interactions energy: -279.923 where: short stacking energy: -134.057 Base-Backbone interact. energy: -1.150 local terms energy: -155.409985 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -461.187031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.187031 (E_RNA) where: Base-Base interactions energy: -310.361 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.783 local terms energy: -150.043187 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -21.173 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: 408 Temperature: 0.900000 Total energy: -733.771356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.771356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.771356 (E_RNA) where: Base-Base interactions energy: -495.258 where: short stacking energy: -237.386 Base-Backbone interact. energy: -0.393 local terms energy: -238.119752 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -63.939 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -710.649247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.649247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.649247 (E_RNA) where: Base-Base interactions energy: -484.324 where: short stacking energy: -222.351 Base-Backbone interact. energy: -0.653 local terms energy: -225.671786 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -65.239 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -708.161650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.161650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.161650 (E_RNA) where: Base-Base interactions energy: -483.235 where: short stacking energy: -229.279 Base-Backbone interact. energy: -0.281 local terms energy: -224.644671 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -691.653284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.653284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.653284 (E_RNA) where: Base-Base interactions energy: -480.210 where: short stacking energy: -219.786 Base-Backbone interact. energy: -0.254 local terms energy: -211.189579 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -673.324813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.324813 (E_RNA) where: Base-Base interactions energy: -464.931 where: short stacking energy: -210.982 Base-Backbone interact. energy: -0.734 local terms energy: -207.659408 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -60.720 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -523.341148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.341148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341148 (E_RNA) where: Base-Base interactions energy: -335.813 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.181 local terms energy: -187.347712 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -501.491444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491444 (E_RNA) where: Base-Base interactions energy: -323.829 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.371 local terms energy: -177.291175 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -31.155 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -515.279364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.279364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279364 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -151.956 Base-Backbone interact. energy: -0.640 local terms energy: -171.107236 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -477.764671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.764671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.764671 (E_RNA) where: Base-Base interactions energy: -327.286 where: short stacking energy: -141.180 Base-Backbone interact. energy: 2.266 local terms energy: -152.743994 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -27.629 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -411.467412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.467412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.467412 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -109.522 Base-Backbone interact. energy: -1.289 local terms energy: -146.987531 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -23.289 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -748.137838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.137838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.137838 (E_RNA) where: Base-Base interactions energy: -516.848 where: short stacking energy: -243.038 Base-Backbone interact. energy: -0.741 local terms energy: -230.548514 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -70.481 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -703.020675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.020675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.020675 (E_RNA) where: Base-Base interactions energy: -490.863 where: short stacking energy: -222.880 Base-Backbone interact. energy: -0.922 local terms energy: -211.236192 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -669.020857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.020857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.020857 (E_RNA) where: Base-Base interactions energy: -468.177 where: short stacking energy: -216.326 Base-Backbone interact. energy: -0.046 local terms energy: -200.797434 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -63.487 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -697.028621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.028621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.028621 (E_RNA) where: Base-Base interactions energy: -473.225 where: short stacking energy: -211.901 Base-Backbone interact. energy: -0.109 local terms energy: -223.694462 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -656.249728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.249728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.249728 (E_RNA) where: Base-Base interactions energy: -448.073 where: short stacking energy: -201.130 Base-Backbone interact. energy: -0.153 local terms energy: -208.023087 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -56.730 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -520.812032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.812032 (E_RNA) where: Base-Base interactions energy: -349.165 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.685 local terms energy: -170.962174 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -37.575 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -539.593115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.593115 (E_RNA) where: Base-Base interactions energy: -349.002 where: short stacking energy: -151.390 Base-Backbone interact. energy: -1.774 local terms energy: -188.817294 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -506.263969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.263969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.263969 (E_RNA) where: Base-Base interactions energy: -340.720 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.780 local terms energy: -164.764589 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -457.595081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.595081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.595081 (E_RNA) where: Base-Base interactions energy: -293.400 where: short stacking energy: -130.086 Base-Backbone interact. energy: 1.661 local terms energy: -165.856234 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -28.801 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -397.756071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.756071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756071 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.199 local terms energy: -136.995094 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -739.545605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.545605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.545605 (E_RNA) where: Base-Base interactions energy: -500.525 where: short stacking energy: -229.319 Base-Backbone interact. energy: -0.606 local terms energy: -238.414361 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -716.807375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.807375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.807375 (E_RNA) where: Base-Base interactions energy: -488.445 where: short stacking energy: -233.944 Base-Backbone interact. energy: -0.561 local terms energy: -227.801170 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -706.236835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.236835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.236835 (E_RNA) where: Base-Base interactions energy: -489.288 where: short stacking energy: -226.765 Base-Backbone interact. energy: -0.077 local terms energy: -216.870957 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -672.725841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.725841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.725841 (E_RNA) where: Base-Base interactions energy: -463.375 where: short stacking energy: -205.085 Base-Backbone interact. energy: -0.455 local terms energy: -208.895495 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -650.022804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.022804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.022804 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -200.045 Base-Backbone interact. energy: -0.847 local terms energy: -204.241066 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -53.892 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -517.305187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.305187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.305187 (E_RNA) where: Base-Base interactions energy: -359.890 where: short stacking energy: -157.033 Base-Backbone interact. energy: -1.299 local terms energy: -156.115900 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -30.114 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -532.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.670991 (E_RNA) where: Base-Base interactions energy: -363.613 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.196 local terms energy: -168.862425 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -40.953 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -493.887246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.887246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.887246 (E_RNA) where: Base-Base interactions energy: -335.082 where: short stacking energy: -135.135 Base-Backbone interact. energy: -2.333 local terms energy: -156.472195 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -454.523342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.523342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.523342 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.530 local terms energy: -159.355292 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -382.999393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.999393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.999393 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.973 local terms energy: -141.977398 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -745.676704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.676704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.676704 (E_RNA) where: Base-Base interactions energy: -513.997 where: short stacking energy: -232.573 Base-Backbone interact. energy: -0.527 local terms energy: -231.152314 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -64.081 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -718.738333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.738333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.738333 (E_RNA) where: Base-Base interactions energy: -494.776 where: short stacking energy: -224.357 Base-Backbone interact. energy: 0.069 local terms energy: -224.031480 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -64.331 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -696.615709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.615709 (E_RNA) where: Base-Base interactions energy: -481.578 where: short stacking energy: -229.303 Base-Backbone interact. energy: -0.182 local terms energy: -214.856138 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -672.333486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.333486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.333486 (E_RNA) where: Base-Base interactions energy: -465.983 where: short stacking energy: -218.651 Base-Backbone interact. energy: -0.027 local terms energy: -206.322972 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -644.928808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.928808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.928808 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -201.125 Base-Backbone interact. energy: 0.190 local terms energy: -204.221297 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -533.363933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363933 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.724 local terms energy: -167.394329 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -514.972854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.972854 (E_RNA) where: Base-Base interactions energy: -351.687 where: short stacking energy: -170.362 Base-Backbone interact. energy: 0.546 local terms energy: -163.831806 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -40.407 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: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -496.281859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.281859 (E_RNA) where: Base-Base interactions energy: -347.426 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.302 local terms energy: -148.553753 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -27.517 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: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -444.290338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.290338 (E_RNA) where: Base-Base interactions energy: -299.809 where: short stacking energy: -137.170 Base-Backbone interact. energy: 5.952 local terms energy: -150.433214 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -402.779344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.779344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.779344 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -118.807 Base-Backbone interact. energy: -1.063 local terms energy: -137.868633 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -26.195 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: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -726.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.150412 (E_RNA) where: Base-Base interactions energy: -499.059 where: short stacking energy: -220.857 Base-Backbone interact. energy: -2.168 local terms energy: -224.922972 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -59.943 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -717.306056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.306056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.306056 (E_RNA) where: Base-Base interactions energy: -489.928 where: short stacking energy: -233.248 Base-Backbone interact. energy: -0.078 local terms energy: -227.299777 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -690.083633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.083633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.083633 (E_RNA) where: Base-Base interactions energy: -473.285 where: short stacking energy: -210.591 Base-Backbone interact. energy: -0.775 local terms energy: -216.024495 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -61.239 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -685.184957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.184957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.184957 (E_RNA) where: Base-Base interactions energy: -467.181 where: short stacking energy: -216.345 Base-Backbone interact. energy: -0.184 local terms energy: -217.820052 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -642.620762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.620762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.620762 (E_RNA) where: Base-Base interactions energy: -439.055 where: short stacking energy: -200.347 Base-Backbone interact. energy: -1.331 local terms energy: -202.235237 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -29.061 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -524.783429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.783429 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.327 local terms energy: -167.500871 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -33.806 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -508.748033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.748033 (E_RNA) where: Base-Base interactions energy: -338.657 where: short stacking energy: -153.001 Base-Backbone interact. energy: -1.188 local terms energy: -168.902731 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -488.682681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.682681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.682681 (E_RNA) where: Base-Base interactions energy: -321.364 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.966 local terms energy: -166.352633 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -38.760 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -401.685263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.685263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.685263 (E_RNA) where: Base-Base interactions energy: -251.576 where: short stacking energy: -124.519 Base-Backbone interact. energy: 1.019 local terms energy: -151.128015 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -21.654 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -453.845084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.845084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.845084 (E_RNA) where: Base-Base interactions energy: -288.526 where: short stacking energy: -124.082 Base-Backbone interact. energy: -1.155 local terms energy: -164.163654 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -32.062 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: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -720.421997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.421997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.421997 (E_RNA) where: Base-Base interactions energy: -503.852 where: short stacking energy: -234.292 Base-Backbone interact. energy: -0.129 local terms energy: -216.440518 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -28.792 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -696.753387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.753387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.753387 (E_RNA) where: Base-Base interactions energy: -483.185 where: short stacking energy: -212.447 Base-Backbone interact. energy: -0.650 local terms energy: -212.917888 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -58.365 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -687.817561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.817561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.817561 (E_RNA) where: Base-Base interactions energy: -470.620 where: short stacking energy: -214.278 Base-Backbone interact. energy: -0.204 local terms energy: -216.993861 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -59.037 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -675.808081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.808081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.808081 (E_RNA) where: Base-Base interactions energy: -470.682 where: short stacking energy: -226.940 Base-Backbone interact. energy: -0.508 local terms energy: -204.617527 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -660.485235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.485235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.485235 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -199.765 Base-Backbone interact. energy: -1.039 local terms energy: -218.073983 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -59.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -532.843735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.843735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843735 (E_RNA) where: Base-Base interactions energy: -351.685 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.458 local terms energy: -180.700151 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -34.640 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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -492.538847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.538847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.538847 (E_RNA) where: Base-Base interactions energy: -339.019 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.100 local terms energy: -153.419836 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -31.760 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -500.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.189544 (E_RNA) where: Base-Base interactions energy: -342.159 where: short stacking energy: -163.675 Base-Backbone interact. energy: 2.312 local terms energy: -160.343416 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -424.448819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.448819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.448819 (E_RNA) where: Base-Base interactions energy: -283.409 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.847 local terms energy: -140.192537 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -443.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.267482 (E_RNA) where: Base-Base interactions energy: -301.752 where: short stacking energy: -146.160 Base-Backbone interact. energy: -1.743 local terms energy: -139.772774 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -723.247078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.247078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.247078 (E_RNA) where: Base-Base interactions energy: -489.053 where: short stacking energy: -231.659 Base-Backbone interact. energy: -0.008 local terms energy: -234.185161 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -701.054475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.054475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.054475 (E_RNA) where: Base-Base interactions energy: -494.287 where: short stacking energy: -232.992 Base-Backbone interact. energy: -1.571 local terms energy: -205.197096 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -63.980 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -710.329493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.329493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.329493 (E_RNA) where: Base-Base interactions energy: -482.547 where: short stacking energy: -223.284 Base-Backbone interact. energy: -1.208 local terms energy: -226.574697 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -68.174 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -662.978615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.978615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.978615 (E_RNA) where: Base-Base interactions energy: -470.744 where: short stacking energy: -222.521 Base-Backbone interact. energy: -0.533 local terms energy: -191.702245 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -64.235 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -641.974178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.974178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.974178 (E_RNA) where: Base-Base interactions energy: -454.377 where: short stacking energy: -208.898 Base-Backbone interact. energy: -0.273 local terms energy: -187.323626 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -54.525 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -558.813601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.813601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813601 (E_RNA) where: Base-Base interactions energy: -373.659 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.328 local terms energy: -184.827284 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -45.651 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -493.952510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952510 (E_RNA) where: Base-Base interactions energy: -338.890 where: short stacking energy: -142.770 Base-Backbone interact. energy: -1.924 local terms energy: -153.139173 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -492.403413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.403413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.403413 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.980 local terms energy: -173.933862 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -33.671 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -450.916077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.916077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916077 (E_RNA) where: Base-Base interactions energy: -312.987 where: short stacking energy: -129.505 Base-Backbone interact. energy: -1.837 local terms energy: -136.091751 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -26.382 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -429.224121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.224121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.224121 (E_RNA) where: Base-Base interactions energy: -268.303 where: short stacking energy: -126.744 Base-Backbone interact. energy: -1.505 local terms energy: -159.415909 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -27.804 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: 415 Temperature: 0.900000 Total energy: -727.397586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.397586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.397586 (E_RNA) where: Base-Base interactions energy: -486.278 where: short stacking energy: -229.071 Base-Backbone interact. energy: -0.344 local terms energy: -240.775843 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -705.960101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.960101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.960101 (E_RNA) where: Base-Base interactions energy: -482.285 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.098 local terms energy: -223.576790 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -693.092584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.092584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.092584 (E_RNA) where: Base-Base interactions energy: -480.655 where: short stacking energy: -216.460 Base-Backbone interact. energy: -0.183 local terms energy: -212.254784 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -673.896833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.896833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.896833 (E_RNA) where: Base-Base interactions energy: -465.757 where: short stacking energy: -210.677 Base-Backbone interact. energy: 1.076 local terms energy: -209.215241 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -55.063 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: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -624.982969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.982969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.982969 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -202.451 Base-Backbone interact. energy: 0.351 local terms energy: -192.338382 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -541.979662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.979662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979662 (E_RNA) where: Base-Base interactions energy: -356.471 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.135 local terms energy: -185.373590 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -42.124 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -509.407401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.407401 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.335 local terms energy: -171.410877 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -35.422 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -508.086284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086284 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -148.340 Base-Backbone interact. energy: 0.061 local terms energy: -167.928072 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -471.848273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.848273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.848273 (E_RNA) where: Base-Base interactions energy: -305.031 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.381 local terms energy: -166.436262 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -424.180020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.180020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.180020 (E_RNA) where: Base-Base interactions energy: -275.900 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.757 local terms energy: -147.522998 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -733.628498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.628498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.628498 (E_RNA) where: Base-Base interactions energy: -485.716 where: short stacking energy: -231.528 Base-Backbone interact. energy: -1.227 local terms energy: -246.685241 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -66.907 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -690.828366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.828366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.828366 (E_RNA) where: Base-Base interactions energy: -473.408 where: short stacking energy: -220.282 Base-Backbone interact. energy: -0.910 local terms energy: -216.510766 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -58.849 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -685.180613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.180613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.180613 (E_RNA) where: Base-Base interactions energy: -467.202 where: short stacking energy: -213.451 Base-Backbone interact. energy: 1.296 local terms energy: -219.274214 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -681.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.211776 (E_RNA) where: Base-Base interactions energy: -465.735 where: short stacking energy: -206.947 Base-Backbone interact. energy: -0.599 local terms energy: -214.877066 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -34.595 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -632.378168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.378168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.378168 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.592 local terms energy: -205.790933 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -57.873 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -542.108659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108659 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.480 local terms energy: -177.849043 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -515.751028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.751028 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.828 local terms energy: -180.079950 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -41.046 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -522.461044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.461044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.461044 (E_RNA) where: Base-Base interactions energy: -324.218 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.341 local terms energy: -197.902411 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -40.336 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -458.712761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.712761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.712761 (E_RNA) where: Base-Base interactions energy: -290.172 where: short stacking energy: -124.222 Base-Backbone interact. energy: 3.195 local terms energy: -171.736642 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -32.849 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -390.188407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.188407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.188407 (E_RNA) where: Base-Base interactions energy: -251.363 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.652 local terms energy: -138.173632 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -22.797 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -731.718412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.718412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.718412 (E_RNA) where: Base-Base interactions energy: -500.833 where: short stacking energy: -233.668 Base-Backbone interact. energy: -0.190 local terms energy: -230.694978 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -67.693 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -706.627271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.627271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.627271 (E_RNA) where: Base-Base interactions energy: -495.702 where: short stacking energy: -222.195 Base-Backbone interact. energy: -0.889 local terms energy: -210.035862 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -61.823 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -700.688089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.688089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.688089 (E_RNA) where: Base-Base interactions energy: -486.286 where: short stacking energy: -229.844 Base-Backbone interact. energy: -0.559 local terms energy: -213.842188 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -681.819377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.819377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.819377 (E_RNA) where: Base-Base interactions energy: -456.987 where: short stacking energy: -215.766 Base-Backbone interact. energy: -2.381 local terms energy: -222.451036 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -61.592 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: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -621.884243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.884243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.884243 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -195.421 Base-Backbone interact. energy: 1.678 local terms energy: -192.444976 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -53.943 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -540.020843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.020843 (E_RNA) where: Base-Base interactions energy: -358.161 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.911 local terms energy: -180.948531 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -521.725890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.725890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725890 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.134 local terms energy: -179.077058 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -40.477 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -503.416996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.416996 (E_RNA) where: Base-Base interactions energy: -333.185 where: short stacking energy: -153.186 Base-Backbone interact. energy: 3.192 local terms energy: -173.424419 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -469.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.512864 (E_RNA) where: Base-Base interactions energy: -303.367 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.135 local terms energy: -166.011283 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -407.921553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.921553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.921553 (E_RNA) where: Base-Base interactions energy: -257.006 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.710 local terms energy: -150.205632 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -730.683902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.683902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.683902 (E_RNA) where: Base-Base interactions energy: -496.839 where: short stacking energy: -234.557 Base-Backbone interact. energy: -1.088 local terms energy: -232.757664 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -737.897290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.897290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.897290 (E_RNA) where: Base-Base interactions energy: -506.480 where: short stacking energy: -237.714 Base-Backbone interact. energy: -0.259 local terms energy: -231.158007 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -69.118 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -712.745110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.745110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.745110 (E_RNA) where: Base-Base interactions energy: -485.936 where: short stacking energy: -223.737 Base-Backbone interact. energy: -0.910 local terms energy: -225.899404 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -687.766016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.766016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.766016 (E_RNA) where: Base-Base interactions energy: -474.686 where: short stacking energy: -222.189 Base-Backbone interact. energy: -0.848 local terms energy: -212.231378 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -61.167 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -650.396731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.396731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.396731 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -193.647 Base-Backbone interact. energy: -0.136 local terms energy: -212.185486 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -57.530 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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -549.418395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.418395 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.199 local terms energy: -178.836280 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -521.881139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.881139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881139 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.414 local terms energy: -172.218334 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -44.727 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -502.904887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.904887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904887 (E_RNA) where: Base-Base interactions energy: -340.906 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.606 local terms energy: -161.392818 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -38.516 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -439.175745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.175745 (E_RNA) where: Base-Base interactions energy: -282.426 where: short stacking energy: -124.968 Base-Backbone interact. energy: 0.021 local terms energy: -156.771141 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -25.565 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -420.337569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.337569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.337569 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -98.648 Base-Backbone interact. energy: -0.518 local terms energy: -173.406736 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -727.939082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.939082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.939082 (E_RNA) where: Base-Base interactions energy: -503.791 where: short stacking energy: -240.140 Base-Backbone interact. energy: -0.487 local terms energy: -223.661684 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -723.698937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.698937 (E_RNA) where: Base-Base interactions energy: -489.908 where: short stacking energy: -239.145 Base-Backbone interact. energy: 0.271 local terms energy: -234.062028 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -32.923 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -713.827279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.827279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.827279 (E_RNA) where: Base-Base interactions energy: -482.476 where: short stacking energy: -216.599 Base-Backbone interact. energy: -0.645 local terms energy: -230.706198 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -66.871 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -673.365850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.365850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.365850 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -213.612 Base-Backbone interact. energy: -0.835 local terms energy: -203.383422 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -61.853 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: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -625.659534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.659534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.659534 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.733 local terms energy: -196.555618 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -56.298 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -541.411771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411771 (E_RNA) where: Base-Base interactions energy: -355.716 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.421 local terms energy: -185.274390 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -44.135 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -516.510656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.510656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510656 (E_RNA) where: Base-Base interactions energy: -334.238 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.514 local terms energy: -181.758323 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.909 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -495.020816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.020816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020816 (E_RNA) where: Base-Base interactions energy: -329.938 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.378 local terms energy: -164.704725 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -455.904152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.904152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.904152 (E_RNA) where: Base-Base interactions energy: -312.303 where: short stacking energy: -132.897 Base-Backbone interact. energy: -1.086 local terms energy: -142.515878 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -28.194 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -412.453104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.453104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.453104 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.437 local terms energy: -156.342630 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -25.373 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -733.064042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.064042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.064042 (E_RNA) where: Base-Base interactions energy: -487.502 where: short stacking energy: -232.132 Base-Backbone interact. energy: -0.999 local terms energy: -244.563149 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -719.108469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.108469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.108469 (E_RNA) where: Base-Base interactions energy: -501.955 where: short stacking energy: -234.184 Base-Backbone interact. energy: -0.378 local terms energy: -216.776044 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -684.144548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.144548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.144548 (E_RNA) where: Base-Base interactions energy: -468.035 where: short stacking energy: -226.513 Base-Backbone interact. energy: -0.354 local terms energy: -215.755689 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -65.302 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -649.430758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.430758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.430758 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -183.889 Base-Backbone interact. energy: 1.674 local terms energy: -212.660903 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -643.264064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.264064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.264064 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -198.185 Base-Backbone interact. energy: 0.016 local terms energy: -202.333507 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -57.014 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: 420 Temperature: 1.150000 Total energy: -534.622346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.622346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622346 (E_RNA) where: Base-Base interactions energy: -353.340 where: short stacking energy: -157.481 Base-Backbone interact. energy: 0.894 local terms energy: -182.176068 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -507.654381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.654381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.654381 (E_RNA) where: Base-Base interactions energy: -336.382 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.211 local terms energy: -171.061168 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -505.723104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.723104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.723104 (E_RNA) where: Base-Base interactions energy: -335.109 where: short stacking energy: -143.299 Base-Backbone interact. energy: 1.020 local terms energy: -171.634231 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -443.265235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.265235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.265235 (E_RNA) where: Base-Base interactions energy: -291.347 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.595 local terms energy: -151.322855 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -24.304 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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -385.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.930582 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.074 local terms energy: -134.023976 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -733.710999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.710999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.710999 (E_RNA) where: Base-Base interactions energy: -507.713 where: short stacking energy: -238.743 Base-Backbone interact. energy: -0.067 local terms energy: -225.930370 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -69.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -700.155280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.155280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.155280 (E_RNA) where: Base-Base interactions energy: -479.762 where: short stacking energy: -220.610 Base-Backbone interact. energy: -0.066 local terms energy: -220.327919 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -58.880 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -675.658199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.658199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.658199 (E_RNA) where: Base-Base interactions energy: -471.232 where: short stacking energy: -214.282 Base-Backbone interact. energy: -0.215 local terms energy: -204.211690 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -661.542754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.542754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.542754 (E_RNA) where: Base-Base interactions energy: -454.421 where: short stacking energy: -202.333 Base-Backbone interact. energy: -0.219 local terms energy: -206.902473 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -51.661 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -638.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.112974 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -198.497 Base-Backbone interact. energy: 2.908 local terms energy: -215.119199 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -54.235 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -549.361625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361625 (E_RNA) where: Base-Base interactions energy: -351.687 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.887 local terms energy: -196.787102 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -39.631 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -525.889340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889340 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.950 local terms energy: -175.616446 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -482.698769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.698769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698769 (E_RNA) where: Base-Base interactions energy: -329.845 where: short stacking energy: -145.970 Base-Backbone interact. energy: 3.312 local terms energy: -156.165763 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -484.624939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624939 (E_RNA) where: Base-Base interactions energy: -331.329 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.653 local terms energy: -152.643656 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -400.460179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.460179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.460179 (E_RNA) where: Base-Base interactions energy: -256.664 where: short stacking energy: -110.370 Base-Backbone interact. energy: 2.286 local terms energy: -146.082029 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -727.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.052146 (E_RNA) where: Base-Base interactions energy: -493.189 where: short stacking energy: -232.659 Base-Backbone interact. energy: -0.967 local terms energy: -232.896941 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -68.765 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -699.648830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.648830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.648830 (E_RNA) where: Base-Base interactions energy: -481.954 where: short stacking energy: -225.902 Base-Backbone interact. energy: 0.090 local terms energy: -217.783963 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -65.979 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: 422 Temperature: 1.000000 Total energy: -681.771875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.771875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.771875 (E_RNA) where: Base-Base interactions energy: -471.700 where: short stacking energy: -209.758 Base-Backbone interact. energy: 2.651 local terms energy: -212.722336 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -57.397 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -652.470752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.470752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.470752 (E_RNA) where: Base-Base interactions energy: -446.362 where: short stacking energy: -202.337 Base-Backbone interact. energy: -0.360 local terms energy: -205.748174 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -54.975 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -641.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.615543 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -197.971 Base-Backbone interact. energy: -0.339 local terms energy: -207.893720 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -547.272105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272105 (E_RNA) where: Base-Base interactions energy: -357.980 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.407 local terms energy: -188.885109 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -27.911 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -492.583565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.583565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.583565 (E_RNA) where: Base-Base interactions energy: -322.932 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.969 local terms energy: -168.682372 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -32.523 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -540.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129422 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.859 local terms energy: -177.326383 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -34.718 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -465.637407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.637407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.637407 (E_RNA) where: Base-Base interactions energy: -303.264 where: short stacking energy: -135.319 Base-Backbone interact. energy: 1.673 local terms energy: -164.045661 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -30.705 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -393.298920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.298920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298920 (E_RNA) where: Base-Base interactions energy: -253.801 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.544 local terms energy: -138.953977 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -21.852 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -727.553984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.553984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.553984 (E_RNA) where: Base-Base interactions energy: -495.059 where: short stacking energy: -237.818 Base-Backbone interact. energy: -0.421 local terms energy: -232.074316 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -69.640 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -712.885872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.885872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.885872 (E_RNA) where: Base-Base interactions energy: -494.718 where: short stacking energy: -222.097 Base-Backbone interact. energy: -0.185 local terms energy: -217.983087 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -62.577 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: 423 Temperature: 1.000000 Total energy: -699.143347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.143347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.143347 (E_RNA) where: Base-Base interactions energy: -482.281 where: short stacking energy: -226.470 Base-Backbone interact. energy: -0.961 local terms energy: -215.901802 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -63.902 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -657.858996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.858996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.858996 (E_RNA) where: Base-Base interactions energy: -455.468 where: short stacking energy: -209.143 Base-Backbone interact. energy: -0.449 local terms energy: -201.941239 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -56.466 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: 423 Temperature: 1.100000 Total energy: -634.018409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.018409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.018409 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -193.083 Base-Backbone interact. energy: -0.083 local terms energy: -196.475469 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -510.777435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.777435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777435 (E_RNA) where: Base-Base interactions energy: -327.152 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.308 local terms energy: -183.317109 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -35.398 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -534.263479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.263479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.263479 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -149.838 Base-Backbone interact. energy: -1.768 local terms energy: -184.915403 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -36.788 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -499.026708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.026708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026708 (E_RNA) where: Base-Base interactions energy: -336.222 where: short stacking energy: -141.284 Base-Backbone interact. energy: 1.526 local terms energy: -164.330587 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -459.948069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.948069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.948069 (E_RNA) where: Base-Base interactions energy: -291.643 where: short stacking energy: -136.438 Base-Backbone interact. energy: 0.527 local terms energy: -168.831731 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -388.995836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.995836 (E_RNA) where: Base-Base interactions energy: -258.807 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.094 local terms energy: -130.095607 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -17.813 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -742.066999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.066999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.066999 (E_RNA) where: Base-Base interactions energy: -501.666 where: short stacking energy: -234.547 Base-Backbone interact. energy: -0.002 local terms energy: -240.398593 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -70.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -714.721236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.721236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.721236 (E_RNA) where: Base-Base interactions energy: -487.637 where: short stacking energy: -231.689 Base-Backbone interact. energy: -0.708 local terms energy: -226.375962 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -714.707287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.707287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.707287 (E_RNA) where: Base-Base interactions energy: -486.011 where: short stacking energy: -218.412 Base-Backbone interact. energy: -0.577 local terms energy: -228.119698 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -38.761 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -665.978061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.978061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.978061 (E_RNA) where: Base-Base interactions energy: -460.576 where: short stacking energy: -209.971 Base-Backbone interact. energy: -0.396 local terms energy: -205.005647 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -55.067 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -617.373736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.373736 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -186.044 Base-Backbone interact. energy: -0.346 local terms energy: -178.542504 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -508.735412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.735412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.735412 (E_RNA) where: Base-Base interactions energy: -343.266 where: short stacking energy: -159.040 Base-Backbone interact. energy: 0.020 local terms energy: -165.489352 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -36.221 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: 424 Temperature: 1.200000 Total energy: -502.962474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.962474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.962474 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -151.568 Base-Backbone interact. energy: -1.081 local terms energy: -158.709996 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -31.555 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -508.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.664024 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.576 local terms energy: -160.232466 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -463.645230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.645230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.645230 (E_RNA) where: Base-Base interactions energy: -304.183 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.492 local terms energy: -158.970200 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -42.697 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -378.537340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.537340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537340 (E_RNA) where: Base-Base interactions energy: -234.105 where: short stacking energy: -119.419 Base-Backbone interact. energy: 0.075 local terms energy: -144.507548 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -727.502611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.502611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.502611 (E_RNA) where: Base-Base interactions energy: -498.001 where: short stacking energy: -230.752 Base-Backbone interact. energy: -0.827 local terms energy: -228.674741 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -70.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -716.109122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.109122 (E_RNA) where: Base-Base interactions energy: -483.810 where: short stacking energy: -219.922 Base-Backbone interact. energy: -0.064 local terms energy: -232.235001 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -700.031532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.031532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.031532 (E_RNA) where: Base-Base interactions energy: -480.599 where: short stacking energy: -231.325 Base-Backbone interact. energy: -0.898 local terms energy: -218.534914 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -669.273799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.273799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.273799 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -198.113 Base-Backbone interact. energy: -0.052 local terms energy: -220.177086 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -64.605 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -590.068167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068167 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -179.755 Base-Backbone interact. energy: -0.503 local terms energy: -198.967779 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -507.871185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.871185 (E_RNA) where: Base-Base interactions energy: -327.626 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.652 local terms energy: -179.592996 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -510.790560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.790560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.790560 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.575 local terms energy: -172.083330 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -484.232627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.232627 (E_RNA) where: Base-Base interactions energy: -324.367 where: short stacking energy: -142.238 Base-Backbone interact. energy: -1.163 local terms energy: -158.702632 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -24.847 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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -485.625389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.625389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.625389 (E_RNA) where: Base-Base interactions energy: -321.019 where: short stacking energy: -143.354 Base-Backbone interact. energy: 0.708 local terms energy: -165.314549 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -359.618432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.618432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.618432 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -104.234 Base-Backbone interact. energy: 1.155 local terms energy: -151.585909 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -28.478 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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -723.402750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.402750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.402750 (E_RNA) where: Base-Base interactions energy: -501.987 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.863 local terms energy: -220.552646 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -29.547 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -726.159068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.159068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.159068 (E_RNA) where: Base-Base interactions energy: -493.684 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.094 local terms energy: -232.382023 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -694.884685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.884685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.884685 (E_RNA) where: Base-Base interactions energy: -475.133 where: short stacking energy: -222.559 Base-Backbone interact. energy: -0.024 local terms energy: -219.728118 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -663.902211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.902211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.902211 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -199.084 Base-Backbone interact. energy: -0.152 local terms energy: -219.672155 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -56.465 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: 426 Temperature: 1.100000 Total energy: -587.446436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.446436 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -180.896 Base-Backbone interact. energy: -0.786 local terms energy: -192.594831 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -47.113 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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -524.623760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.623760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.623760 (E_RNA) where: Base-Base interactions energy: -343.654 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.105 local terms energy: -180.865074 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -519.423601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.423601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.423601 (E_RNA) where: Base-Base interactions energy: -334.099 where: short stacking energy: -150.078 Base-Backbone interact. energy: -1.499 local terms energy: -183.825132 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -38.297 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -458.500721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.500721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.500721 (E_RNA) where: Base-Base interactions energy: -295.865 where: short stacking energy: -124.317 Base-Backbone interact. energy: -2.323 local terms energy: -160.312895 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -497.225930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.225930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.225930 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.310 local terms energy: -161.438653 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -23.180 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -367.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.808270 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -106.746 Base-Backbone interact. energy: 1.065 local terms energy: -150.471814 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -719.250635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.250635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.250635 (E_RNA) where: Base-Base interactions energy: -497.499 where: short stacking energy: -231.693 Base-Backbone interact. energy: 0.608 local terms energy: -222.359224 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -716.815292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.815292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.815292 (E_RNA) where: Base-Base interactions energy: -487.594 where: short stacking energy: -211.672 Base-Backbone interact. energy: -0.672 local terms energy: -228.549615 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -67.152 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -694.270492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.270492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.270492 (E_RNA) where: Base-Base interactions energy: -468.308 where: short stacking energy: -218.108 Base-Backbone interact. energy: -0.254 local terms energy: -225.707622 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -67.917 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -648.526485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.526485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.526485 (E_RNA) where: Base-Base interactions energy: -453.072 where: short stacking energy: -207.020 Base-Backbone interact. energy: -1.525 local terms energy: -193.928945 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -590.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540247 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -173.142 Base-Backbone interact. energy: 0.147 local terms energy: -196.145847 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -40.659 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -554.478645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478645 (E_RNA) where: Base-Base interactions energy: -365.909 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.911 local terms energy: -187.658649 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.867 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -497.019646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.019646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019646 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.853 local terms energy: -151.862504 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -523.616007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.616007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.616007 (E_RNA) where: Base-Base interactions energy: -325.569 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.995 local terms energy: -197.051987 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -47.506 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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -447.228078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.228078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228078 (E_RNA) where: Base-Base interactions energy: -303.544 where: short stacking energy: -123.146 Base-Backbone interact. energy: -2.405 local terms energy: -141.278951 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -385.241494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.241494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.241494 (E_RNA) where: Base-Base interactions energy: -243.383 where: short stacking energy: -89.608 Base-Backbone interact. energy: 0.971 local terms energy: -142.829520 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -14.075 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -714.721376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.721376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.721376 (E_RNA) where: Base-Base interactions energy: -487.073 where: short stacking energy: -228.158 Base-Backbone interact. energy: -0.013 local terms energy: -227.635624 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -64.792 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -691.130563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.130563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.130563 (E_RNA) where: Base-Base interactions energy: -476.325 where: short stacking energy: -217.492 Base-Backbone interact. energy: -0.723 local terms energy: -214.081819 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -63.669 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -697.195537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.195537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.195537 (E_RNA) where: Base-Base interactions energy: -475.084 where: short stacking energy: -221.329 Base-Backbone interact. energy: -0.091 local terms energy: -222.021378 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -671.353139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.353139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.353139 (E_RNA) where: Base-Base interactions energy: -460.123 where: short stacking energy: -210.234 Base-Backbone interact. energy: 0.738 local terms energy: -211.968881 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -621.488483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.488483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.488483 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -193.590 Base-Backbone interact. energy: -0.201 local terms energy: -195.258302 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -539.944139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.944139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.944139 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.700 local terms energy: -169.709212 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -521.066979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.066979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.066979 (E_RNA) where: Base-Base interactions energy: -334.526 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.916 local terms energy: -185.625607 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -501.457615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.457615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.457615 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.501 local terms energy: -164.985139 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -39.951 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -433.119487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.119487 (E_RNA) where: Base-Base interactions energy: -284.672 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.620 local terms energy: -147.827452 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -392.839533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.839533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.839533 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.010 local terms energy: -155.287454 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -28.885 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -720.073488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.073488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.073488 (E_RNA) where: Base-Base interactions energy: -497.512 where: short stacking energy: -231.370 Base-Backbone interact. energy: 0.426 local terms energy: -222.988046 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -718.219339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.219339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.219339 (E_RNA) where: Base-Base interactions energy: -486.285 where: short stacking energy: -224.975 Base-Backbone interact. energy: -2.384 local terms energy: -229.549877 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -697.928768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.928768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.928768 (E_RNA) where: Base-Base interactions energy: -471.039 where: short stacking energy: -210.379 Base-Backbone interact. energy: -0.456 local terms energy: -226.433566 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -652.980934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.980934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.980934 (E_RNA) where: Base-Base interactions energy: -449.401 where: short stacking energy: -197.532 Base-Backbone interact. energy: -0.389 local terms energy: -203.191368 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -58.131 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -614.858419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.858419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.858419 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -199.707 Base-Backbone interact. energy: -0.416 local terms energy: -190.078159 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -55.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -539.027819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.027819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.027819 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -155.310 Base-Backbone interact. energy: -1.503 local terms energy: -178.970061 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -36.668 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -530.705464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.705464 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.946 local terms energy: -177.426446 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -464.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.675546 (E_RNA) where: Base-Base interactions energy: -304.339 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.422 local terms energy: -159.913894 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -32.359 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -512.843718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.843718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.843718 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -157.590 Base-Backbone interact. energy: 0.380 local terms energy: -162.935978 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -402.349698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.349698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.349698 (E_RNA) where: Base-Base interactions energy: -264.432 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.369 local terms energy: -137.549042 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -729.834046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.834046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.834046 (E_RNA) where: Base-Base interactions energy: -493.987 where: short stacking energy: -234.684 Base-Backbone interact. energy: -0.059 local terms energy: -235.788443 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -68.623 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: 430 Temperature: 0.950000 Total energy: -710.721499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.721499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.721499 (E_RNA) where: Base-Base interactions energy: -480.919 where: short stacking energy: -224.453 Base-Backbone interact. energy: 0.222 local terms energy: -230.024221 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -685.507046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.507046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.507046 (E_RNA) where: Base-Base interactions energy: -465.926 where: short stacking energy: -206.778 Base-Backbone interact. energy: -1.197 local terms energy: -218.384852 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -674.906426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.906426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.906426 (E_RNA) where: Base-Base interactions energy: -455.789 where: short stacking energy: -203.260 Base-Backbone interact. energy: -0.475 local terms energy: -218.642391 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -50.803 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -606.653366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653366 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -183.004 Base-Backbone interact. energy: -1.248 local terms energy: -203.204567 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -52.319 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -522.616559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.616559 (E_RNA) where: Base-Base interactions energy: -348.601 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.365 local terms energy: -173.650380 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -527.835507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.835507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.835507 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -167.845 Base-Backbone interact. energy: 1.345 local terms energy: -162.598755 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -34.724 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: 430 Temperature: 1.250000 Total energy: -496.013505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.013505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.013505 (E_RNA) where: Base-Base interactions energy: -331.446 where: short stacking energy: -142.177 Base-Backbone interact. energy: 0.241 local terms energy: -164.808384 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -413.302980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.302980 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -128.486 Base-Backbone interact. energy: 0.223 local terms energy: -146.590267 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -490.492275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.492275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.492275 (E_RNA) where: Base-Base interactions energy: -325.692 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.944 local terms energy: -163.855621 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -41.753 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: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -726.810557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.810557 (E_RNA) where: Base-Base interactions energy: -488.452 where: short stacking energy: -229.990 Base-Backbone interact. energy: -0.970 local terms energy: -237.389159 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -66.668 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -694.956370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.956370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.956370 (E_RNA) where: Base-Base interactions energy: -469.276 where: short stacking energy: -220.143 Base-Backbone interact. energy: -0.990 local terms energy: -224.689918 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -63.642 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -690.592961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.592961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.592961 (E_RNA) where: Base-Base interactions energy: -466.819 where: short stacking energy: -221.661 Base-Backbone interact. energy: -1.507 local terms energy: -222.267285 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -62.181 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -665.540003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.540003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.540003 (E_RNA) where: Base-Base interactions energy: -451.028 where: short stacking energy: -191.826 Base-Backbone interact. energy: -1.083 local terms energy: -213.428801 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -58.738 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -603.011177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011177 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -179.757 Base-Backbone interact. energy: -0.454 local terms energy: -195.067801 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -44.777 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: 431 Temperature: 1.150000 Total energy: -567.994145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994145 (E_RNA) where: Base-Base interactions energy: -383.884 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.808 local terms energy: -183.302203 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -46.241 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: 431 Temperature: 1.200000 Total energy: -505.231634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.231634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.231634 (E_RNA) where: Base-Base interactions energy: -330.159 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.881 local terms energy: -174.191561 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -39.344 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -437.251652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.251652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.251652 (E_RNA) where: Base-Base interactions energy: -263.582 where: short stacking energy: -126.428 Base-Backbone interact. energy: -1.428 local terms energy: -172.241880 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -488.011575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.011575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011575 (E_RNA) where: Base-Base interactions energy: -313.168 where: short stacking energy: -131.374 Base-Backbone interact. energy: 0.916 local terms energy: -175.760118 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -473.469003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.469003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.469003 (E_RNA) where: Base-Base interactions energy: -311.826 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.343 local terms energy: -161.300572 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -726.053994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.053994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.053994 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -226.330 Base-Backbone interact. energy: -0.137 local terms energy: -233.837632 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -65.557 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -703.188734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.188734 (E_RNA) where: Base-Base interactions energy: -484.789 where: short stacking energy: -226.707 Base-Backbone interact. energy: -1.624 local terms energy: -216.775994 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -699.525709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.525709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.525709 (E_RNA) where: Base-Base interactions energy: -471.631 where: short stacking energy: -220.660 Base-Backbone interact. energy: 0.720 local terms energy: -228.615453 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -666.462632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.462632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.462632 (E_RNA) where: Base-Base interactions energy: -456.448 where: short stacking energy: -202.582 Base-Backbone interact. energy: -0.692 local terms energy: -209.322249 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -606.820164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820164 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -190.151 Base-Backbone interact. energy: -1.090 local terms energy: -204.414250 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -51.928 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -599.805869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.805869 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -173.542 Base-Backbone interact. energy: 1.446 local terms energy: -194.223849 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -507.254636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254636 (E_RNA) where: Base-Base interactions energy: -332.900 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.277 local terms energy: -174.077652 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -28.790 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: 432 Temperature: 1.250000 Total energy: -431.466529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.466529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466529 (E_RNA) where: Base-Base interactions energy: -265.887 where: short stacking energy: -125.850 Base-Backbone interact. energy: 1.396 local terms energy: -166.974869 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -20.939 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -471.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.741236 (E_RNA) where: Base-Base interactions energy: -318.045 where: short stacking energy: -136.542 Base-Backbone interact. energy: 0.351 local terms energy: -154.047007 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -27.584 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -469.976242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.976242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.976242 (E_RNA) where: Base-Base interactions energy: -334.537 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.574 local terms energy: -134.864987 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -745.113855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.113855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.113855 (E_RNA) where: Base-Base interactions energy: -515.104 where: short stacking energy: -238.295 Base-Backbone interact. energy: -0.978 local terms energy: -229.031543 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -66.656 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: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -716.747107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.747107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.747107 (E_RNA) where: Base-Base interactions energy: -489.009 where: short stacking energy: -228.468 Base-Backbone interact. energy: -0.348 local terms energy: -227.389996 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -687.561103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.561103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.561103 (E_RNA) where: Base-Base interactions energy: -468.594 where: short stacking energy: -217.704 Base-Backbone interact. energy: 0.241 local terms energy: -219.207427 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -669.228833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.228833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.228833 (E_RNA) where: Base-Base interactions energy: -463.932 where: short stacking energy: -210.184 Base-Backbone interact. energy: -0.553 local terms energy: -204.744408 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -61.256 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -591.957935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957935 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.753 local terms energy: -197.553979 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -606.849321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849321 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.765 local terms energy: -181.907987 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -510.227441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.227441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.227441 (E_RNA) where: Base-Base interactions energy: -344.911 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.113 local terms energy: -165.203616 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -33.817 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -490.384215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.384215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384215 (E_RNA) where: Base-Base interactions energy: -317.090 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.540 local terms energy: -172.754285 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -23.594 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -439.743270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.743270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.743270 (E_RNA) where: Base-Base interactions energy: -285.572 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.196 local terms energy: -153.975837 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -468.171098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.171098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.171098 (E_RNA) where: Base-Base interactions energy: -312.699 where: short stacking energy: -127.992 Base-Backbone interact. energy: -0.985 local terms energy: -154.487307 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -724.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.827753 (E_RNA) where: Base-Base interactions energy: -494.874 where: short stacking energy: -237.970 Base-Backbone interact. energy: -0.656 local terms energy: -229.297190 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -708.312017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.312017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.312017 (E_RNA) where: Base-Base interactions energy: -494.818 where: short stacking energy: -225.519 Base-Backbone interact. energy: -1.193 local terms energy: -212.301646 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -60.442 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -682.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.629864 (E_RNA) where: Base-Base interactions energy: -460.925 where: short stacking energy: -209.604 Base-Backbone interact. energy: -1.476 local terms energy: -220.228902 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -32.487 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -684.143517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.143517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.143517 (E_RNA) where: Base-Base interactions energy: -475.395 where: short stacking energy: -211.878 Base-Backbone interact. energy: -1.043 local terms energy: -207.705641 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -59.761 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: 434 Temperature: 1.100000 Total energy: -613.682492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.682492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.682492 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -187.696 Base-Backbone interact. energy: -0.388 local terms energy: -193.776255 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -566.710224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710224 (E_RNA) where: Base-Base interactions energy: -370.672 where: short stacking energy: -163.970 Base-Backbone interact. energy: -2.182 local terms energy: -193.855924 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -47.781 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -523.876411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.876411 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.763 local terms energy: -161.565648 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -38.478 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -498.312872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.312872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.312872 (E_RNA) where: Base-Base interactions energy: -336.146 where: short stacking energy: -149.240 Base-Backbone interact. energy: 0.239 local terms energy: -162.406023 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -492.899866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.899866 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -149.810 Base-Backbone interact. energy: 0.151 local terms energy: -168.802600 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -38.420 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -425.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.254452 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.362 local terms energy: -151.419890 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -26.651 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -721.521438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.521438 (E_RNA) where: Base-Base interactions energy: -494.679 where: short stacking energy: -231.846 Base-Backbone interact. energy: -0.353 local terms energy: -226.489361 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -712.953868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.953868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.953868 (E_RNA) where: Base-Base interactions energy: -489.425 where: short stacking energy: -231.521 Base-Backbone interact. energy: -0.143 local terms energy: -223.385990 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -67.294 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -692.901843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.901843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.901843 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -226.498 Base-Backbone interact. energy: -0.500 local terms energy: -208.996467 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -66.277 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -682.675698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.675698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.675698 (E_RNA) where: Base-Base interactions energy: -477.139 where: short stacking energy: -215.412 Base-Backbone interact. energy: -0.553 local terms energy: -204.983536 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -56.627 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -602.013221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013221 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -169.464 Base-Backbone interact. energy: 0.375 local terms energy: -200.910904 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -550.008668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008668 (E_RNA) where: Base-Base interactions energy: -372.781 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.363 local terms energy: -176.865108 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -33.139 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -500.002613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.002613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.002613 (E_RNA) where: Base-Base interactions energy: -342.144 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.249 local terms energy: -157.608746 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -492.992572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.992572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.992572 (E_RNA) where: Base-Base interactions energy: -330.263 where: short stacking energy: -144.280 Base-Backbone interact. energy: -1.071 local terms energy: -161.658421 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -30.825 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -481.018347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.018347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.018347 (E_RNA) where: Base-Base interactions energy: -322.657 where: short stacking energy: -133.086 Base-Backbone interact. energy: 3.292 local terms energy: -161.653160 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -31.732 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -453.170751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.170751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.170751 (E_RNA) where: Base-Base interactions energy: -302.788 where: short stacking energy: -131.311 Base-Backbone interact. energy: -1.285 local terms energy: -149.097472 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -730.689571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.689571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.689571 (E_RNA) where: Base-Base interactions energy: -493.044 where: short stacking energy: -230.914 Base-Backbone interact. energy: 0.667 local terms energy: -238.313127 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -73.757 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -715.908823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.908823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.908823 (E_RNA) where: Base-Base interactions energy: -495.455 where: short stacking energy: -239.512 Base-Backbone interact. energy: -0.946 local terms energy: -219.508378 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -716.036193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.036193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.036193 (E_RNA) where: Base-Base interactions energy: -499.171 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.646 local terms energy: -216.219781 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -67.262 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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -676.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.420567 (E_RNA) where: Base-Base interactions energy: -459.565 where: short stacking energy: -215.468 Base-Backbone interact. energy: -0.477 local terms energy: -216.378471 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -60.443 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -629.843386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.843386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.843386 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -189.525 Base-Backbone interact. energy: -0.075 local terms energy: -205.165482 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -532.745160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745160 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -165.261 Base-Backbone interact. energy: 0.666 local terms energy: -180.892936 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -47.456 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -533.762180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762180 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.822 local terms energy: -174.164171 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -518.362616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.362616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362616 (E_RNA) where: Base-Base interactions energy: -361.652 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.709 local terms energy: -156.001699 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -34.387 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -466.649531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.649531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.649531 (E_RNA) where: Base-Base interactions energy: -295.590 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.121 local terms energy: -170.938468 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -472.826177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.826177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.826177 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.262 local terms energy: -150.362799 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -723.330932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.330932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.330932 (E_RNA) where: Base-Base interactions energy: -490.352 where: short stacking energy: -224.251 Base-Backbone interact. energy: -0.238 local terms energy: -232.740312 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -35.783 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -712.295791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.295791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.295791 (E_RNA) where: Base-Base interactions energy: -495.033 where: short stacking energy: -232.629 Base-Backbone interact. energy: -0.536 local terms energy: -216.727239 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -694.796095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.796095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.796095 (E_RNA) where: Base-Base interactions energy: -475.477 where: short stacking energy: -218.507 Base-Backbone interact. energy: 2.350 local terms energy: -221.669213 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -67.427 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -682.171643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.171643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.171643 (E_RNA) where: Base-Base interactions energy: -465.428 where: short stacking energy: -213.932 Base-Backbone interact. energy: -0.103 local terms energy: -216.641152 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -633.927572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.927572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.927572 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -198.302 Base-Backbone interact. energy: -0.174 local terms energy: -196.676460 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -496.208915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.208915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208915 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -139.988 Base-Backbone interact. energy: -1.033 local terms energy: -168.831162 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -31.762 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -517.126494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126494 (E_RNA) where: Base-Base interactions energy: -340.914 where: short stacking energy: -139.350 Base-Backbone interact. energy: -1.334 local terms energy: -174.878901 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -490.389350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.389350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389350 (E_RNA) where: Base-Base interactions energy: -340.080 where: short stacking energy: -149.271 Base-Backbone interact. energy: 0.068 local terms energy: -150.377993 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -34.740 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -430.131800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.131800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.131800 (E_RNA) where: Base-Base interactions energy: -262.526 where: short stacking energy: -127.016 Base-Backbone interact. energy: 1.672 local terms energy: -169.277678 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -31.977 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -469.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.846932 (E_RNA) where: Base-Base interactions energy: -320.567 where: short stacking energy: -133.539 Base-Backbone interact. energy: -0.224 local terms energy: -149.055670 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -33.950 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -736.546535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.546535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.546535 (E_RNA) where: Base-Base interactions energy: -500.354 where: short stacking energy: -239.637 Base-Backbone interact. energy: -0.034 local terms energy: -236.158685 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -726.164241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.164241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.164241 (E_RNA) where: Base-Base interactions energy: -498.153 where: short stacking energy: -233.531 Base-Backbone interact. energy: -0.589 local terms energy: -227.421981 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -689.387214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.387214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.387214 (E_RNA) where: Base-Base interactions energy: -480.163 where: short stacking energy: -218.423 Base-Backbone interact. energy: 0.511 local terms energy: -209.734471 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -61.906 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -666.392210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.392210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.392210 (E_RNA) where: Base-Base interactions energy: -451.742 where: short stacking energy: -208.379 Base-Backbone interact. energy: -0.219 local terms energy: -214.430393 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -650.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.173278 (E_RNA) where: Base-Base interactions energy: -449.094 where: short stacking energy: -200.385 Base-Backbone interact. energy: -0.472 local terms energy: -200.607442 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -548.882494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.882494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.882494 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -155.697 Base-Backbone interact. energy: -1.567 local terms energy: -186.331931 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -37.484 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: 438 Temperature: 1.200000 Total energy: -492.748508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.748508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.748508 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.257 local terms energy: -157.069156 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -488.560784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.560784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560784 (E_RNA) where: Base-Base interactions energy: -325.375 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.048 local terms energy: -163.138154 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -472.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.620351 (E_RNA) where: Base-Base interactions energy: -326.531 where: short stacking energy: -135.935 Base-Backbone interact. energy: -1.227 local terms energy: -144.862531 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -418.810951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.810951 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -124.906 Base-Backbone interact. energy: 1.759 local terms energy: -154.169260 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -726.792217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.792217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.792217 (E_RNA) where: Base-Base interactions energy: -501.240 where: short stacking energy: -230.402 Base-Backbone interact. energy: -1.309 local terms energy: -224.242856 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -67.123 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -717.223411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.223411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.223411 (E_RNA) where: Base-Base interactions energy: -488.914 where: short stacking energy: -226.408 Base-Backbone interact. energy: -1.557 local terms energy: -226.752653 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -67.084 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -695.640160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.640160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.640160 (E_RNA) where: Base-Base interactions energy: -474.599 where: short stacking energy: -215.607 Base-Backbone interact. energy: -0.994 local terms energy: -220.046416 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -65.226 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -657.419149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.419149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.419149 (E_RNA) where: Base-Base interactions energy: -451.163 where: short stacking energy: -198.697 Base-Backbone interact. energy: -0.188 local terms energy: -206.068105 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -34.667 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -641.979089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.979089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.979089 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -198.734 Base-Backbone interact. energy: -0.355 local terms energy: -202.893510 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -539.104342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.104342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.104342 (E_RNA) where: Base-Base interactions energy: -360.259 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.658 local terms energy: -178.187783 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -42.539 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -517.811724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.811724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.811724 (E_RNA) where: Base-Base interactions energy: -331.677 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.756 local terms energy: -185.378623 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -495.058893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.058893 (E_RNA) where: Base-Base interactions energy: -334.334 where: short stacking energy: -150.373 Base-Backbone interact. energy: 1.613 local terms energy: -162.337717 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -27.277 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -491.690644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690644 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -145.090 Base-Backbone interact. energy: 0.086 local terms energy: -157.522984 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -27.779 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -407.719692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.719692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.719692 (E_RNA) where: Base-Base interactions energy: -265.868 where: short stacking energy: -132.505 Base-Backbone interact. energy: 0.362 local terms energy: -142.213348 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -738.258446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.258446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.258446 (E_RNA) where: Base-Base interactions energy: -510.150 where: short stacking energy: -242.756 Base-Backbone interact. energy: -0.208 local terms energy: -227.900469 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -725.081729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.081729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.081729 (E_RNA) where: Base-Base interactions energy: -492.783 where: short stacking energy: -239.539 Base-Backbone interact. energy: 0.129 local terms energy: -232.427825 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -69.299 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -679.546634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.546634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.546634 (E_RNA) where: Base-Base interactions energy: -459.710 where: short stacking energy: -209.573 Base-Backbone interact. energy: -0.191 local terms energy: -219.645732 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -30.304 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -689.933582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.933582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.933582 (E_RNA) where: Base-Base interactions energy: -464.575 where: short stacking energy: -210.533 Base-Backbone interact. energy: 0.256 local terms energy: -225.614259 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -695.866012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.866012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.866012 (E_RNA) where: Base-Base interactions energy: -469.311 where: short stacking energy: -226.276 Base-Backbone interact. energy: -0.792 local terms energy: -225.762657 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -69.036 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -555.627909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627909 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.353 local terms energy: -180.819670 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.651 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -493.741627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.741627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.741627 (E_RNA) where: Base-Base interactions energy: -328.104 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.601 local terms energy: -165.036616 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -25.755 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -487.180275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.180275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.180275 (E_RNA) where: Base-Base interactions energy: -320.690 where: short stacking energy: -148.354 Base-Backbone interact. energy: 1.593 local terms energy: -168.083014 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -471.085922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.085922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.085922 (E_RNA) where: Base-Base interactions energy: -329.020 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.610 local terms energy: -141.455776 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -396.885163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.885163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.885163 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.637 local terms energy: -153.335384 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -20.194 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -723.394059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.394059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.394059 (E_RNA) where: Base-Base interactions energy: -487.092 where: short stacking energy: -221.065 Base-Backbone interact. energy: -0.246 local terms energy: -236.056739 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -67.386 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -726.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.773535 (E_RNA) where: Base-Base interactions energy: -493.114 where: short stacking energy: -232.086 Base-Backbone interact. energy: -0.483 local terms energy: -233.177214 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -67.476 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: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -684.470998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.470998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.470998 (E_RNA) where: Base-Base interactions energy: -473.987 where: short stacking energy: -223.319 Base-Backbone interact. energy: -0.742 local terms energy: -209.741966 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -61.738 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -684.157571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.157571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.157571 (E_RNA) where: Base-Base interactions energy: -481.025 where: short stacking energy: -221.562 Base-Backbone interact. energy: -1.668 local terms energy: -201.464690 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -24.318 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -672.250554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.250554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.250554 (E_RNA) where: Base-Base interactions energy: -455.442 where: short stacking energy: -204.579 Base-Backbone interact. energy: -0.257 local terms energy: -216.551492 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -58.703 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -514.888573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.888573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.888573 (E_RNA) where: Base-Base interactions energy: -333.196 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.360 local terms energy: -181.332461 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -38.212 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: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -596.300578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300578 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -168.100 Base-Backbone interact. energy: -2.312 local terms energy: -189.078460 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -506.423413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423413 (E_RNA) where: Base-Base interactions energy: -329.087 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.411 local terms energy: -176.925224 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -491.438195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.438195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438195 (E_RNA) where: Base-Base interactions energy: -331.477 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.752 local terms energy: -159.209434 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -375.587372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.587372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.587372 (E_RNA) where: Base-Base interactions energy: -259.422 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.317 local terms energy: -115.848207 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -20.014 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -723.136910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.136910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.136910 (E_RNA) where: Base-Base interactions energy: -503.837 where: short stacking energy: -236.627 Base-Backbone interact. energy: -0.021 local terms energy: -219.279077 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -68.353 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -705.694221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.694221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.694221 (E_RNA) where: Base-Base interactions energy: -487.187 where: short stacking energy: -224.154 Base-Backbone interact. energy: -0.267 local terms energy: -218.240067 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -698.433005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.433005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.433005 (E_RNA) where: Base-Base interactions energy: -477.996 where: short stacking energy: -228.329 Base-Backbone interact. energy: -0.345 local terms energy: -220.091984 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -672.940115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.940115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.940115 (E_RNA) where: Base-Base interactions energy: -468.342 where: short stacking energy: -211.512 Base-Backbone interact. energy: -0.136 local terms energy: -204.461859 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -61.058 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -676.376801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.376801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.376801 (E_RNA) where: Base-Base interactions energy: -479.804 where: short stacking energy: -218.427 Base-Backbone interact. energy: 2.055 local terms energy: -198.628229 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -20.857 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -513.710324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.710324 (E_RNA) where: Base-Base interactions energy: -336.450 where: short stacking energy: -139.982 Base-Backbone interact. energy: -2.788 local terms energy: -174.472191 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -35.296 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -590.729192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729192 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.132 local terms energy: -191.470178 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -46.017 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -516.572219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.572219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.572219 (E_RNA) where: Base-Base interactions energy: -359.035 where: short stacking energy: -156.732 Base-Backbone interact. energy: 0.092 local terms energy: -157.629281 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -480.396950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.396950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.396950 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.640 local terms energy: -164.863975 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -407.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.968266 (E_RNA) where: Base-Base interactions energy: -253.266 where: short stacking energy: -107.797 Base-Backbone interact. energy: 0.994 local terms energy: -155.696815 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -20.190 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -739.703181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.703181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.703181 (E_RNA) where: Base-Base interactions energy: -509.829 where: short stacking energy: -242.858 Base-Backbone interact. energy: -0.464 local terms energy: -229.410455 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -698.542195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.542195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.542195 (E_RNA) where: Base-Base interactions energy: -484.736 where: short stacking energy: -211.029 Base-Backbone interact. energy: -0.521 local terms energy: -213.285568 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -696.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.003500 (E_RNA) where: Base-Base interactions energy: -465.013 where: short stacking energy: -218.821 Base-Backbone interact. energy: -0.025 local terms energy: -230.965388 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -670.911875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.911875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.911875 (E_RNA) where: Base-Base interactions energy: -466.338 where: short stacking energy: -212.762 Base-Backbone interact. energy: -0.962 local terms energy: -203.612514 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -57.528 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -673.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.984354 (E_RNA) where: Base-Base interactions energy: -470.658 where: short stacking energy: -217.245 Base-Backbone interact. energy: 0.484 local terms energy: -203.810365 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -66.125 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -621.816860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.816860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.816860 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -186.534 Base-Backbone interact. energy: -1.174 local terms energy: -200.498339 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -48.397 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -521.860386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.860386 (E_RNA) where: Base-Base interactions energy: -359.486 where: short stacking energy: -162.770 Base-Backbone interact. energy: 0.805 local terms energy: -163.179397 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -36.778 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: 443 Temperature: 1.250000 Total energy: -501.213847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.213847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213847 (E_RNA) where: Base-Base interactions energy: -343.010 where: short stacking energy: -147.549 Base-Backbone interact. energy: 2.421 local terms energy: -160.625186 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -481.161423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161423 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.265 local terms energy: -162.538246 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -409.337454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.337454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.337454 (E_RNA) where: Base-Base interactions energy: -264.059 where: short stacking energy: -113.026 Base-Backbone interact. energy: -1.078 local terms energy: -144.200804 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -724.563333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.563333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.563333 (E_RNA) where: Base-Base interactions energy: -504.263 where: short stacking energy: -222.702 Base-Backbone interact. energy: -0.805 local terms energy: -219.495388 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -718.441974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.441974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.441974 (E_RNA) where: Base-Base interactions energy: -489.280 where: short stacking energy: -231.016 Base-Backbone interact. energy: -0.516 local terms energy: -228.646312 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -68.098 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -707.440042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.440042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.440042 (E_RNA) where: Base-Base interactions energy: -493.637 where: short stacking energy: -231.789 Base-Backbone interact. energy: 0.530 local terms energy: -214.332752 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -67.281 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -665.539301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.539301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.539301 (E_RNA) where: Base-Base interactions energy: -460.147 where: short stacking energy: -215.914 Base-Backbone interact. energy: -0.114 local terms energy: -205.278560 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -660.008719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.008719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.008719 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -209.892 Base-Backbone interact. energy: -0.373 local terms energy: -219.823004 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -56.312 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -606.779727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.779727 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -191.297 Base-Backbone interact. energy: 1.409 local terms energy: -184.577281 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.853 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -533.143844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.143844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.143844 (E_RNA) where: Base-Base interactions energy: -359.120 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.834 local terms energy: -173.189421 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -498.419689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.419689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.419689 (E_RNA) where: Base-Base interactions energy: -332.344 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.858 local terms energy: -165.217651 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -447.645803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.645803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.645803 (E_RNA) where: Base-Base interactions energy: -295.332 where: short stacking energy: -118.365 Base-Backbone interact. energy: 0.280 local terms energy: -152.594482 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -29.940 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -397.964452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.964452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.964452 (E_RNA) where: Base-Base interactions energy: -260.970 where: short stacking energy: -118.355 Base-Backbone interact. energy: 3.362 local terms energy: -140.356283 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -734.423961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.423961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.423961 (E_RNA) where: Base-Base interactions energy: -514.435 where: short stacking energy: -225.081 Base-Backbone interact. energy: -1.736 local terms energy: -218.252936 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -61.788 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -712.906758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.906758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.906758 (E_RNA) where: Base-Base interactions energy: -489.272 where: short stacking energy: -219.860 Base-Backbone interact. energy: -0.897 local terms energy: -222.737967 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -708.036469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.036469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.036469 (E_RNA) where: Base-Base interactions energy: -484.737 where: short stacking energy: -231.016 Base-Backbone interact. energy: -0.186 local terms energy: -223.113846 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -694.614161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.614161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.614161 (E_RNA) where: Base-Base interactions energy: -470.997 where: short stacking energy: -236.518 Base-Backbone interact. energy: -0.200 local terms energy: -223.417431 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -70.164 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -667.749667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.749667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.749667 (E_RNA) where: Base-Base interactions energy: -470.011 where: short stacking energy: -225.439 Base-Backbone interact. energy: -1.435 local terms energy: -196.304210 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -22.078 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -621.228498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.228498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.228498 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -184.904 Base-Backbone interact. energy: 2.020 local terms energy: -186.237088 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -48.739 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -523.291891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.291891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.291891 (E_RNA) where: Base-Base interactions energy: -350.013 where: short stacking energy: -152.303 Base-Backbone interact. energy: -1.530 local terms energy: -171.748781 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -36.860 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -492.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220565 (E_RNA) where: Base-Base interactions energy: -331.335 where: short stacking energy: -151.099 Base-Backbone interact. energy: 0.030 local terms energy: -160.915716 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -29.050 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -444.026722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.026722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.026722 (E_RNA) where: Base-Base interactions energy: -308.166 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.261 local terms energy: -135.599240 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -19.775 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -400.636274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.636274 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -106.606 Base-Backbone interact. energy: 0.072 local terms energy: -136.046900 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -17.749 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -727.018623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.018623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.018623 (E_RNA) where: Base-Base interactions energy: -497.409 where: short stacking energy: -241.045 Base-Backbone interact. energy: -0.238 local terms energy: -229.371046 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -69.306 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -709.933944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.933944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.933944 (E_RNA) where: Base-Base interactions energy: -491.374 where: short stacking energy: -233.717 Base-Backbone interact. energy: -0.194 local terms energy: -218.366088 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -65.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -704.192302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.192302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.192302 (E_RNA) where: Base-Base interactions energy: -471.290 where: short stacking energy: -221.819 Base-Backbone interact. energy: -0.377 local terms energy: -232.525790 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -681.306479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.306479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.306479 (E_RNA) where: Base-Base interactions energy: -463.446 where: short stacking energy: -212.240 Base-Backbone interact. energy: -0.605 local terms energy: -217.255230 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -62.881 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -656.376289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.376289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.376289 (E_RNA) where: Base-Base interactions energy: -455.657 where: short stacking energy: -201.746 Base-Backbone interact. energy: -0.288 local terms energy: -200.431789 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -610.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168344 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.478 local terms energy: -178.796391 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -47.567 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -563.729911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.729911 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -149.767 Base-Backbone interact. energy: 0.216 local terms energy: -210.537764 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -47.440 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -495.208266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.208266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.208266 (E_RNA) where: Base-Base interactions energy: -333.962 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.940 local terms energy: -160.306372 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -30.722 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -412.049298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.049298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.049298 (E_RNA) where: Base-Base interactions energy: -254.161 where: short stacking energy: -122.978 Base-Backbone interact. energy: 1.146 local terms energy: -159.035214 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -424.533751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.533751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.533751 (E_RNA) where: Base-Base interactions energy: -266.344 where: short stacking energy: -119.335 Base-Backbone interact. energy: 1.146 local terms energy: -159.335953 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -741.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.753265 (E_RNA) where: Base-Base interactions energy: -502.870 where: short stacking energy: -241.261 Base-Backbone interact. energy: -0.123 local terms energy: -238.760656 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -709.340199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.340199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.340199 (E_RNA) where: Base-Base interactions energy: -481.448 where: short stacking energy: -230.294 Base-Backbone interact. energy: -0.712 local terms energy: -227.180855 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -703.339377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.339377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.339377 (E_RNA) where: Base-Base interactions energy: -477.400 where: short stacking energy: -224.625 Base-Backbone interact. energy: -0.688 local terms energy: -225.252252 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -676.649554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.649554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.649554 (E_RNA) where: Base-Base interactions energy: -458.476 where: short stacking energy: -209.437 Base-Backbone interact. energy: -0.773 local terms energy: -217.400631 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -656.805542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.805542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.805542 (E_RNA) where: Base-Base interactions energy: -454.611 where: short stacking energy: -204.986 Base-Backbone interact. energy: 0.648 local terms energy: -202.842704 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -56.650 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -597.841040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841040 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -170.502 Base-Backbone interact. energy: 0.114 local terms energy: -192.083973 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -563.725835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725835 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -167.865 Base-Backbone interact. energy: 0.302 local terms energy: -165.111631 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -37.244 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -490.885431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.885431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.885431 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -143.059 Base-Backbone interact. energy: -0.703 local terms energy: -165.403304 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -431.492014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.492014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.492014 (E_RNA) where: Base-Base interactions energy: -269.951 where: short stacking energy: -126.055 Base-Backbone interact. energy: -1.258 local terms energy: -160.283222 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -32.499 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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -423.308215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.308215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.308215 (E_RNA) where: Base-Base interactions energy: -292.126 where: short stacking energy: -128.981 Base-Backbone interact. energy: -1.196 local terms energy: -129.985796 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -731.021188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.021188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.021188 (E_RNA) where: Base-Base interactions energy: -497.996 where: short stacking energy: -241.157 Base-Backbone interact. energy: -0.399 local terms energy: -232.625761 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -70.232 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -713.999257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.999257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.999257 (E_RNA) where: Base-Base interactions energy: -478.579 where: short stacking energy: -225.212 Base-Backbone interact. energy: -0.552 local terms energy: -234.868710 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -702.617338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.617338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.617338 (E_RNA) where: Base-Base interactions energy: -479.789 where: short stacking energy: -224.099 Base-Backbone interact. energy: 2.155 local terms energy: -224.983082 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -683.125567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.125567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.125567 (E_RNA) where: Base-Base interactions energy: -461.190 where: short stacking energy: -218.654 Base-Backbone interact. energy: -0.542 local terms energy: -221.393828 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -68.481 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: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -671.590617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.590617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.590617 (E_RNA) where: Base-Base interactions energy: -449.444 where: short stacking energy: -211.333 Base-Backbone interact. energy: -0.022 local terms energy: -222.124098 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -65.476 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: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -603.249388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.249388 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -174.445 Base-Backbone interact. energy: 0.188 local terms energy: -183.269074 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -514.332331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.332331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332331 (E_RNA) where: Base-Base interactions energy: -336.493 where: short stacking energy: -150.672 Base-Backbone interact. energy: 0.521 local terms energy: -178.359928 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -526.502423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.502423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.502423 (E_RNA) where: Base-Base interactions energy: -356.450 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.449 local terms energy: -169.603336 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -33.814 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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -460.081568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.081568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.081568 (E_RNA) where: Base-Base interactions energy: -309.698 where: short stacking energy: -149.539 Base-Backbone interact. energy: -1.118 local terms energy: -149.264800 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -393.309950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.309950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.309950 (E_RNA) where: Base-Base interactions energy: -244.042 where: short stacking energy: -106.479 Base-Backbone interact. energy: -1.360 local terms energy: -147.908311 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -727.749006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.749006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.749006 (E_RNA) where: Base-Base interactions energy: -498.847 where: short stacking energy: -234.085 Base-Backbone interact. energy: -1.258 local terms energy: -227.644110 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -716.040460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.040460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.040460 (E_RNA) where: Base-Base interactions energy: -479.649 where: short stacking energy: -220.157 Base-Backbone interact. energy: -0.629 local terms energy: -235.762750 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -64.974 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -710.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.583146 (E_RNA) where: Base-Base interactions energy: -493.371 where: short stacking energy: -220.646 Base-Backbone interact. energy: 0.034 local terms energy: -217.246424 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -666.034003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.034003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.034003 (E_RNA) where: Base-Base interactions energy: -460.062 where: short stacking energy: -207.542 Base-Backbone interact. energy: -0.120 local terms energy: -205.852324 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -61.172 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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -670.597534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.597534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.597534 (E_RNA) where: Base-Base interactions energy: -470.931 where: short stacking energy: -205.442 Base-Backbone interact. energy: 3.995 local terms energy: -203.662437 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -57.227 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -611.241480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.241480 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -177.238 Base-Backbone interact. energy: -0.239 local terms energy: -197.264589 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -47.714 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -534.562205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.562205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562205 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -164.624 Base-Backbone interact. energy: -1.141 local terms energy: -183.790936 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -38.862 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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -501.825548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.825548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.825548 (E_RNA) where: Base-Base interactions energy: -316.015 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.649 local terms energy: -185.161428 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -40.509 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -490.770379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.770379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770379 (E_RNA) where: Base-Base interactions energy: -331.426 where: short stacking energy: -137.102 Base-Backbone interact. energy: -1.067 local terms energy: -158.277865 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -398.334603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.334603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.334603 (E_RNA) where: Base-Base interactions energy: -251.506 where: short stacking energy: -126.921 Base-Backbone interact. energy: 0.094 local terms energy: -146.922931 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -723.203922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.203922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.203922 (E_RNA) where: Base-Base interactions energy: -490.402 where: short stacking energy: -216.145 Base-Backbone interact. energy: 1.372 local terms energy: -234.173759 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -690.216904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.216904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.216904 (E_RNA) where: Base-Base interactions energy: -467.471 where: short stacking energy: -205.856 Base-Backbone interact. energy: 0.000 local terms energy: -222.745673 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -683.781214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.781214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.781214 (E_RNA) where: Base-Base interactions energy: -465.706 where: short stacking energy: -205.776 Base-Backbone interact. energy: 0.483 local terms energy: -218.557781 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -55.505 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -666.468978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.468978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.468978 (E_RNA) where: Base-Base interactions energy: -465.451 where: short stacking energy: -200.994 Base-Backbone interact. energy: -0.567 local terms energy: -200.451500 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -52.625 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -655.873970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.873970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.873970 (E_RNA) where: Base-Base interactions energy: -454.882 where: short stacking energy: -209.554 Base-Backbone interact. energy: 0.635 local terms energy: -201.626658 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -628.569574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.569574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.569574 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -193.399 Base-Backbone interact. energy: -0.225 local terms energy: -185.755126 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -52.087 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -518.335626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.335626 (E_RNA) where: Base-Base interactions energy: -346.108 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.202 local terms energy: -172.025323 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -500.176069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.176069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.176069 (E_RNA) where: Base-Base interactions energy: -317.885 where: short stacking energy: -147.675 Base-Backbone interact. energy: 1.560 local terms energy: -183.851378 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -39.080 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -471.922018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.922018 (E_RNA) where: Base-Base interactions energy: -319.515 where: short stacking energy: -133.777 Base-Backbone interact. energy: -1.852 local terms energy: -150.555479 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -381.526558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.526558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526558 (E_RNA) where: Base-Base interactions energy: -253.458 where: short stacking energy: -122.861 Base-Backbone interact. energy: 1.294 local terms energy: -129.362554 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -729.734939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.734939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.734939 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -237.338 Base-Backbone interact. energy: -0.327 local terms energy: -230.553930 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -707.407467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.407467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.407467 (E_RNA) where: Base-Base interactions energy: -479.813 where: short stacking energy: -222.688 Base-Backbone interact. energy: -0.233 local terms energy: -227.361377 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -673.994312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.994312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.994312 (E_RNA) where: Base-Base interactions energy: -481.237 where: short stacking energy: -212.386 Base-Backbone interact. energy: 0.925 local terms energy: -193.681980 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -659.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.003220 (E_RNA) where: Base-Base interactions energy: -450.245 where: short stacking energy: -197.549 Base-Backbone interact. energy: 0.530 local terms energy: -209.288649 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -669.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.591174 (E_RNA) where: Base-Base interactions energy: -462.595 where: short stacking energy: -214.776 Base-Backbone interact. energy: -0.340 local terms energy: -206.656042 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -635.641554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.641554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.641554 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -194.595 Base-Backbone interact. energy: -0.395 local terms energy: -195.329401 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -61.214 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -528.655362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.655362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655362 (E_RNA) where: Base-Base interactions energy: -357.192 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.366 local terms energy: -171.096552 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -45.167 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -487.948618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.948618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.948618 (E_RNA) where: Base-Base interactions energy: -328.228 where: short stacking energy: -147.469 Base-Backbone interact. energy: 2.453 local terms energy: -162.173507 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -483.387028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.387028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.387028 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -134.149 Base-Backbone interact. energy: 1.191 local terms energy: -177.866229 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -37.255 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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -400.905961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.905961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.905961 (E_RNA) where: Base-Base interactions energy: -249.776 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.336 local terms energy: -150.794526 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -734.657690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.657690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.657690 (E_RNA) where: Base-Base interactions energy: -500.505 where: short stacking energy: -236.811 Base-Backbone interact. energy: 0.017 local terms energy: -234.169796 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -724.577849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.577849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.577849 (E_RNA) where: Base-Base interactions energy: -496.133 where: short stacking energy: -228.076 Base-Backbone interact. energy: -1.178 local terms energy: -227.267294 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -691.556053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.556053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.556053 (E_RNA) where: Base-Base interactions energy: -468.673 where: short stacking energy: -213.938 Base-Backbone interact. energy: -2.063 local terms energy: -220.819483 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -58.765 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -672.728750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.728750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.728750 (E_RNA) where: Base-Base interactions energy: -453.191 where: short stacking energy: -202.831 Base-Backbone interact. energy: -0.219 local terms energy: -219.318461 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -60.150 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -660.554979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.554979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.554979 (E_RNA) where: Base-Base interactions energy: -450.228 where: short stacking energy: -211.897 Base-Backbone interact. energy: -0.832 local terms energy: -209.494337 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -59.807 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -628.988167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.988167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.988167 (E_RNA) where: Base-Base interactions energy: -442.912 where: short stacking energy: -206.753 Base-Backbone interact. energy: -0.390 local terms energy: -185.685642 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -54.171 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -510.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.144939 (E_RNA) where: Base-Base interactions energy: -331.225 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.711 local terms energy: -178.208390 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -32.600 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -500.160848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.160848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.160848 (E_RNA) where: Base-Base interactions energy: -324.740 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.472 local terms energy: -174.948827 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -30.563 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -433.123053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.123053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.123053 (E_RNA) where: Base-Base interactions energy: -268.451 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.460 local terms energy: -164.212337 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -25.652 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -415.690620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.690620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.690620 (E_RNA) where: Base-Base interactions energy: -267.449 where: short stacking energy: -125.390 Base-Backbone interact. energy: -0.234 local terms energy: -148.007911 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -743.572412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.572412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.572412 (E_RNA) where: Base-Base interactions energy: -502.442 where: short stacking energy: -243.803 Base-Backbone interact. energy: 1.420 local terms energy: -242.550383 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -72.181 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -717.304969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.304969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.304969 (E_RNA) where: Base-Base interactions energy: -490.152 where: short stacking energy: -226.517 Base-Backbone interact. energy: -0.462 local terms energy: -226.691649 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -68.241 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -709.995059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.995059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.995059 (E_RNA) where: Base-Base interactions energy: -481.977 where: short stacking energy: -217.823 Base-Backbone interact. energy: -1.425 local terms energy: -226.592281 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -34.327 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -676.507747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.507747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.507747 (E_RNA) where: Base-Base interactions energy: -487.276 where: short stacking energy: -217.157 Base-Backbone interact. energy: -0.752 local terms energy: -188.479497 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -58.940 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -642.561961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.561961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.561961 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -201.639 Base-Backbone interact. energy: -0.014 local terms energy: -205.354419 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -54.444 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -637.113669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.113669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.113669 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -197.032 Base-Backbone interact. energy: -0.251 local terms energy: -198.048836 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -516.039050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.039050 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -163.391 Base-Backbone interact. energy: -2.231 local terms energy: -167.124733 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -532.063484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.063484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.063484 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.996 local terms energy: -166.800001 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -430.047580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.047580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.047580 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.251 local terms energy: -160.754669 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -416.368095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.368095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.368095 (E_RNA) where: Base-Base interactions energy: -275.203 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.422 local terms energy: -140.743338 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -732.800639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.800639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.800639 (E_RNA) where: Base-Base interactions energy: -501.862 where: short stacking energy: -235.792 Base-Backbone interact. energy: -0.345 local terms energy: -230.593010 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -70.396 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -720.297373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.297373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.297373 (E_RNA) where: Base-Base interactions energy: -487.241 where: short stacking energy: -233.724 Base-Backbone interact. energy: -0.451 local terms energy: -232.605288 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -62.449 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -701.892978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.892978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.892978 (E_RNA) where: Base-Base interactions energy: -478.215 where: short stacking energy: -224.462 Base-Backbone interact. energy: -0.168 local terms energy: -223.510617 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -685.771127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.771127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.771127 (E_RNA) where: Base-Base interactions energy: -461.648 where: short stacking energy: -211.610 Base-Backbone interact. energy: -0.606 local terms energy: -223.517232 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -647.063991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.063991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.063991 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -197.431 Base-Backbone interact. energy: -0.247 local terms energy: -203.595493 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -638.764547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.764547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.764547 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -196.375 Base-Backbone interact. energy: -0.087 local terms energy: -196.777329 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -56.200 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -524.361250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.361250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.361250 (E_RNA) where: Base-Base interactions energy: -350.278 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.523 local terms energy: -173.560262 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -488.695662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.695662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.695662 (E_RNA) where: Base-Base interactions energy: -319.993 where: short stacking energy: -133.785 Base-Backbone interact. energy: 0.690 local terms energy: -169.393315 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -418.727427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.727427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.727427 (E_RNA) where: Base-Base interactions energy: -258.414 where: short stacking energy: -126.262 Base-Backbone interact. energy: -1.003 local terms energy: -159.310875 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -24.535 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: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -447.417286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.417286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.417286 (E_RNA) where: Base-Base interactions energy: -294.112 where: short stacking energy: -131.631 Base-Backbone interact. energy: 0.975 local terms energy: -154.280031 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -727.111621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.111621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.111621 (E_RNA) where: Base-Base interactions energy: -503.360 where: short stacking energy: -236.825 Base-Backbone interact. energy: -0.166 local terms energy: -223.585566 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -64.000 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -718.188501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.188501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.188501 (E_RNA) where: Base-Base interactions energy: -494.756 where: short stacking energy: -234.317 Base-Backbone interact. energy: -0.683 local terms energy: -222.749261 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -71.167 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: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -695.325830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.325830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.325830 (E_RNA) where: Base-Base interactions energy: -478.149 where: short stacking energy: -209.074 Base-Backbone interact. energy: -0.009 local terms energy: -217.167867 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -59.081 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -662.230983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.230983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.230983 (E_RNA) where: Base-Base interactions energy: -459.284 where: short stacking energy: -214.538 Base-Backbone interact. energy: -0.246 local terms energy: -202.701020 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -55.742 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -681.813657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.813657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.813657 (E_RNA) where: Base-Base interactions energy: -468.178 where: short stacking energy: -215.165 Base-Backbone interact. energy: -0.371 local terms energy: -213.265351 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -645.900449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.900449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.900449 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -199.578 Base-Backbone interact. energy: -0.328 local terms energy: -204.565706 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -64.329 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -519.025106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025106 (E_RNA) where: Base-Base interactions energy: -346.117 where: short stacking energy: -160.677 Base-Backbone interact. energy: 0.292 local terms energy: -173.199643 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -34.127 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: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -494.981371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.981371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981371 (E_RNA) where: Base-Base interactions energy: -339.776 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.545 local terms energy: -154.660085 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -437.969387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.969387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.969387 (E_RNA) where: Base-Base interactions energy: -274.663 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.532 local terms energy: -162.774304 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -30.722 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -462.411230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.411230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.411230 (E_RNA) where: Base-Base interactions energy: -318.937 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.184 local terms energy: -143.290208 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -28.121 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -733.541300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.541300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.541300 (E_RNA) where: Base-Base interactions energy: -500.550 where: short stacking energy: -232.723 Base-Backbone interact. energy: -0.145 local terms energy: -232.846419 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -715.841420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.841420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.841420 (E_RNA) where: Base-Base interactions energy: -484.053 where: short stacking energy: -213.182 Base-Backbone interact. energy: -1.183 local terms energy: -230.605560 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -59.816 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -692.758921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.758921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.758921 (E_RNA) where: Base-Base interactions energy: -479.816 where: short stacking energy: -227.199 Base-Backbone interact. energy: -0.102 local terms energy: -212.840254 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -67.331 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -674.933778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.933778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.933778 (E_RNA) where: Base-Base interactions energy: -460.181 where: short stacking energy: -219.733 Base-Backbone interact. energy: -0.213 local terms energy: -214.539382 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -681.814852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.814852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.814852 (E_RNA) where: Base-Base interactions energy: -467.287 where: short stacking energy: -223.685 Base-Backbone interact. energy: -0.306 local terms energy: -214.222453 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -64.317 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: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -643.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.843128 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -197.497 Base-Backbone interact. energy: -0.804 local terms energy: -196.353272 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -476.226267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.226267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.226267 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.415 local terms energy: -177.925845 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -35.664 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -518.036349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.036349 (E_RNA) where: Base-Base interactions energy: -335.000 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.985 local terms energy: -182.051609 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -478.395926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.395926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.395926 (E_RNA) where: Base-Base interactions energy: -315.310 where: short stacking energy: -132.636 Base-Backbone interact. energy: -0.670 local terms energy: -162.416281 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -28.871 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -413.446636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.446636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.446636 (E_RNA) where: Base-Base interactions energy: -267.482 where: short stacking energy: -118.000 Base-Backbone interact. energy: 2.291 local terms energy: -148.256360 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -19.883 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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -728.476138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.476138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.476138 (E_RNA) where: Base-Base interactions energy: -499.812 where: short stacking energy: -219.518 Base-Backbone interact. energy: -0.117 local terms energy: -228.547122 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -65.555 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -725.205003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.205003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.205003 (E_RNA) where: Base-Base interactions energy: -500.318 where: short stacking energy: -242.995 Base-Backbone interact. energy: -0.003 local terms energy: -224.884946 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -66.370 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -699.987147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.987147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.987147 (E_RNA) where: Base-Base interactions energy: -476.265 where: short stacking energy: -219.509 Base-Backbone interact. energy: -0.071 local terms energy: -223.650479 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -685.100941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.100941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.100941 (E_RNA) where: Base-Base interactions energy: -466.287 where: short stacking energy: -218.081 Base-Backbone interact. energy: -0.121 local terms energy: -218.692604 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -641.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.247153 (E_RNA) where: Base-Base interactions energy: -449.182 where: short stacking energy: -202.882 Base-Backbone interact. energy: -0.841 local terms energy: -191.224340 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -53.362 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -641.911082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.911082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.911082 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -195.004 Base-Backbone interact. energy: -1.179 local terms energy: -206.763134 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -518.502782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502782 (E_RNA) where: Base-Base interactions energy: -339.017 where: short stacking energy: -149.312 Base-Backbone interact. energy: 0.411 local terms energy: -179.897449 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.830 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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -487.652148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652148 (E_RNA) where: Base-Base interactions energy: -328.783 where: short stacking energy: -136.896 Base-Backbone interact. energy: -1.625 local terms energy: -157.244885 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -510.869568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.869568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869568 (E_RNA) where: Base-Base interactions energy: -338.144 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.124 local terms energy: -172.601835 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -34.644 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -404.948567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.948567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.948567 (E_RNA) where: Base-Base interactions energy: -253.118 where: short stacking energy: -110.816 Base-Backbone interact. energy: -0.596 local terms energy: -151.234001 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -738.211158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.211158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.211158 (E_RNA) where: Base-Base interactions energy: -509.425 where: short stacking energy: -233.454 Base-Backbone interact. energy: -1.174 local terms energy: -227.612562 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -712.570108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.570108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.570108 (E_RNA) where: Base-Base interactions energy: -487.069 where: short stacking energy: -229.991 Base-Backbone interact. energy: -0.031 local terms energy: -225.469762 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -693.661837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.661837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.661837 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -214.150 Base-Backbone interact. energy: -0.115 local terms energy: -226.066831 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -68.331 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: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -679.871530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.871530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.871530 (E_RNA) where: Base-Base interactions energy: -468.802 where: short stacking energy: -223.425 Base-Backbone interact. energy: -0.197 local terms energy: -210.872717 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -63.084 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: 458 Temperature: 1.100000 Total energy: -663.027722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.027722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.027722 (E_RNA) where: Base-Base interactions energy: -452.650 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.649 local terms energy: -209.728398 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -643.862845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.862845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.862845 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -200.611 Base-Backbone interact. energy: -0.346 local terms energy: -200.106540 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -58.824 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -516.562250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.562250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562250 (E_RNA) where: Base-Base interactions energy: -353.053 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.333 local terms energy: -163.176374 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -523.069123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.069123 (E_RNA) where: Base-Base interactions energy: -350.294 where: short stacking energy: -148.361 Base-Backbone interact. energy: -1.339 local terms energy: -171.436724 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -34.436 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -486.568693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.568693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.568693 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -137.413 Base-Backbone interact. energy: -1.135 local terms energy: -164.714619 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -25.723 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -405.237806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.237806 (E_RNA) where: Base-Base interactions energy: -250.910 where: short stacking energy: -114.785 Base-Backbone interact. energy: 0.493 local terms energy: -154.819902 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -17.282 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -733.574962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.574962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.574962 (E_RNA) where: Base-Base interactions energy: -506.480 where: short stacking energy: -230.927 Base-Backbone interact. energy: -0.803 local terms energy: -226.292046 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -705.070932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.070932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.070932 (E_RNA) where: Base-Base interactions energy: -487.042 where: short stacking energy: -222.593 Base-Backbone interact. energy: -0.435 local terms energy: -217.593601 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -58.196 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -701.714701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.714701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.714701 (E_RNA) where: Base-Base interactions energy: -470.603 where: short stacking energy: -218.259 Base-Backbone interact. energy: -0.194 local terms energy: -230.917429 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -65.217 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -692.390626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.390626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.390626 (E_RNA) where: Base-Base interactions energy: -478.200 where: short stacking energy: -221.389 Base-Backbone interact. energy: 1.787 local terms energy: -215.977791 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -61.599 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -649.063900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.063900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.063900 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -195.740 Base-Backbone interact. energy: -0.105 local terms energy: -207.755499 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -59.877 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -649.608374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.608374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.608374 (E_RNA) where: Base-Base interactions energy: -444.106 where: short stacking energy: -189.448 Base-Backbone interact. energy: 1.984 local terms energy: -207.486873 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -58.663 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -480.570753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.570753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570753 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -129.306 Base-Backbone interact. energy: -1.904 local terms energy: -151.814231 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -28.398 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -503.146214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.146214 (E_RNA) where: Base-Base interactions energy: -337.201 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.174 local terms energy: -165.771260 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -33.808 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -470.793879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.793879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.793879 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.291 local terms energy: -152.929716 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -404.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.982099 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -130.700 Base-Backbone interact. energy: -1.174 local terms energy: -144.703115 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -19.315 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: 460 Temperature: 0.900000 Total energy: -739.850642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.850642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.850642 (E_RNA) where: Base-Base interactions energy: -499.099 where: short stacking energy: -227.240 Base-Backbone interact. energy: -0.161 local terms energy: -240.590895 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -68.440 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -705.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.812382 (E_RNA) where: Base-Base interactions energy: -493.899 where: short stacking energy: -229.386 Base-Backbone interact. energy: 1.549 local terms energy: -213.462252 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -707.118161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.118161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.118161 (E_RNA) where: Base-Base interactions energy: -479.926 where: short stacking energy: -222.276 Base-Backbone interact. energy: -0.128 local terms energy: -227.064360 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -67.728 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -655.556806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.556806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.556806 (E_RNA) where: Base-Base interactions energy: -461.534 where: short stacking energy: -198.850 Base-Backbone interact. energy: -0.176 local terms energy: -193.846592 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -670.435530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.435530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.435530 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.802 local terms energy: -221.212526 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -634.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.670145 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -196.164 Base-Backbone interact. energy: 0.375 local terms energy: -190.320324 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -526.881205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.881205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.881205 (E_RNA) where: Base-Base interactions energy: -353.210 where: short stacking energy: -161.265 Base-Backbone interact. energy: 0.737 local terms energy: -174.408346 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -35.914 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -479.957745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.957745 (E_RNA) where: Base-Base interactions energy: -315.754 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.347 local terms energy: -163.856636 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -482.710775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.710775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.710775 (E_RNA) where: Base-Base interactions energy: -310.877 where: short stacking energy: -135.756 Base-Backbone interact. energy: 0.575 local terms energy: -172.408116 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -404.216395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.216395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216395 (E_RNA) where: Base-Base interactions energy: -251.958 where: short stacking energy: -129.617 Base-Backbone interact. energy: -1.105 local terms energy: -151.152648 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -24.689 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -721.386773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.386773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.386773 (E_RNA) where: Base-Base interactions energy: -488.625 where: short stacking energy: -235.154 Base-Backbone interact. energy: 0.130 local terms energy: -232.892044 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -711.735451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.735451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.735451 (E_RNA) where: Base-Base interactions energy: -478.925 where: short stacking energy: -214.297 Base-Backbone interact. energy: 0.903 local terms energy: -233.713058 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -695.690385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.690385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.690385 (E_RNA) where: Base-Base interactions energy: -465.103 where: short stacking energy: -214.765 Base-Backbone interact. energy: -0.910 local terms energy: -229.676669 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -69.882 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: 461 Temperature: 1.050000 Total energy: -659.727975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.727975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.727975 (E_RNA) where: Base-Base interactions energy: -463.497 where: short stacking energy: -200.160 Base-Backbone interact. energy: -0.282 local terms energy: -195.948900 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -54.838 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -658.424214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.424214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.424214 (E_RNA) where: Base-Base interactions energy: -449.537 where: short stacking energy: -206.786 Base-Backbone interact. energy: 0.555 local terms energy: -209.442802 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -61.225 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -633.623587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.623587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.623587 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -185.458 Base-Backbone interact. energy: -0.498 local terms energy: -201.937776 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -53.868 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -520.229133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.229133 (E_RNA) where: Base-Base interactions energy: -336.069 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.187 local terms energy: -183.973225 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -500.550563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.550563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.550563 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.477 local terms energy: -166.429462 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -34.525 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -465.097700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097700 (E_RNA) where: Base-Base interactions energy: -319.017 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.971 local terms energy: -145.110122 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -24.276 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -417.637917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637917 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.742 local terms energy: -141.398124 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -21.970 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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -717.879537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.879537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.879537 (E_RNA) where: Base-Base interactions energy: -494.687 where: short stacking energy: -216.404 Base-Backbone interact. energy: -0.403 local terms energy: -222.789608 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -53.931 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: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -709.479133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.479133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.479133 (E_RNA) where: Base-Base interactions energy: -496.854 where: short stacking energy: -226.975 Base-Backbone interact. energy: -0.301 local terms energy: -212.324061 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -65.761 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -668.760709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.760709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.760709 (E_RNA) where: Base-Base interactions energy: -457.771 where: short stacking energy: -204.992 Base-Backbone interact. energy: -0.839 local terms energy: -210.150629 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -685.034900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.034900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.034900 (E_RNA) where: Base-Base interactions energy: -474.560 where: short stacking energy: -216.545 Base-Backbone interact. energy: -0.123 local terms energy: -210.352658 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -645.646766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.646766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.646766 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -200.175 Base-Backbone interact. energy: -0.846 local terms energy: -202.835937 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -27.387 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: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -600.740393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.740393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740393 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -182.853 Base-Backbone interact. energy: -0.253 local terms energy: -191.656768 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -52.529 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -537.525634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.525634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525634 (E_RNA) where: Base-Base interactions energy: -345.886 where: short stacking energy: -163.007 Base-Backbone interact. energy: -1.037 local terms energy: -190.602427 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -486.172305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.172305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.172305 (E_RNA) where: Base-Base interactions energy: -324.864 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.687 local terms energy: -160.620598 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -27.042 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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -477.981822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.981822 (E_RNA) where: Base-Base interactions energy: -307.407 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.101 local terms energy: -170.473425 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -405.285453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.285453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.285453 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -109.490 Base-Backbone interact. energy: 0.251 local terms energy: -155.270199 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -734.070376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.070376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.070376 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -234.428 Base-Backbone interact. energy: -0.068 local terms energy: -236.512208 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -66.424 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -699.481833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.481833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.481833 (E_RNA) where: Base-Base interactions energy: -492.594 where: short stacking energy: -220.853 Base-Backbone interact. energy: 0.040 local terms energy: -206.928172 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -59.552 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -689.810720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.810720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.810720 (E_RNA) where: Base-Base interactions energy: -469.244 where: short stacking energy: -207.650 Base-Backbone interact. energy: -0.197 local terms energy: -220.369586 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -63.094 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -685.319758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.319758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.319758 (E_RNA) where: Base-Base interactions energy: -466.527 where: short stacking energy: -209.575 Base-Backbone interact. energy: -0.597 local terms energy: -218.195412 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -63.959 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -665.029308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.029308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.029308 (E_RNA) where: Base-Base interactions energy: -465.180 where: short stacking energy: -219.790 Base-Backbone interact. energy: -0.794 local terms energy: -199.055370 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -59.198 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -536.336972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.336972 (E_RNA) where: Base-Base interactions energy: -349.093 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.031 local terms energy: -187.212572 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -592.288818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288818 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.150 local terms energy: -186.462203 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -497.340286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.340286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340286 (E_RNA) where: Base-Base interactions energy: -335.421 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.154 local terms energy: -161.765718 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -461.525061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.525061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.525061 (E_RNA) where: Base-Base interactions energy: -311.791 where: short stacking energy: -126.137 Base-Backbone interact. energy: 0.405 local terms energy: -150.138495 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -406.486399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.486399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.486399 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -111.136 Base-Backbone interact. energy: -1.137 local terms energy: -151.969822 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -21.991 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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -718.356236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.356236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.356236 (E_RNA) where: Base-Base interactions energy: -488.345 where: short stacking energy: -232.834 Base-Backbone interact. energy: -0.027 local terms energy: -229.984075 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -66.420 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -729.230795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.230795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.230795 (E_RNA) where: Base-Base interactions energy: -503.214 where: short stacking energy: -224.848 Base-Backbone interact. energy: -0.604 local terms energy: -225.412706 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -63.997 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: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -678.353646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.353646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.353646 (E_RNA) where: Base-Base interactions energy: -469.579 where: short stacking energy: -218.193 Base-Backbone interact. energy: -0.263 local terms energy: -208.511326 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -61.071 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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -693.393231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.393231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.393231 (E_RNA) where: Base-Base interactions energy: -475.933 where: short stacking energy: -213.327 Base-Backbone interact. energy: -0.706 local terms energy: -216.753665 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -680.302188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.302188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.302188 (E_RNA) where: Base-Base interactions energy: -472.795 where: short stacking energy: -213.199 Base-Backbone interact. energy: -0.577 local terms energy: -206.930132 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -58.818 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -523.992641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.992641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992641 (E_RNA) where: Base-Base interactions energy: -341.991 where: short stacking energy: -148.898 Base-Backbone interact. energy: 0.396 local terms energy: -182.397694 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -38.575 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -601.339713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.339713 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -178.863 Base-Backbone interact. energy: -0.298 local terms energy: -179.549290 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -47.136 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -494.438856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.438856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438856 (E_RNA) where: Base-Base interactions energy: -326.356 where: short stacking energy: -134.725 Base-Backbone interact. energy: 0.191 local terms energy: -168.273928 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -462.826350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.826350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.826350 (E_RNA) where: Base-Base interactions energy: -307.473 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.382 local terms energy: -154.970450 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -30.814 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -397.210361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.210361 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.785 local terms energy: -145.392887 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -715.845880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.845880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.845880 (E_RNA) where: Base-Base interactions energy: -492.017 where: short stacking energy: -237.319 Base-Backbone interact. energy: 0.108 local terms energy: -223.937552 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -63.198 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -705.572651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.572651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.572651 (E_RNA) where: Base-Base interactions energy: -490.798 where: short stacking energy: -227.893 Base-Backbone interact. energy: -1.419 local terms energy: -213.356585 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -699.316749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.316749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.316749 (E_RNA) where: Base-Base interactions energy: -469.237 where: short stacking energy: -216.750 Base-Backbone interact. energy: -0.007 local terms energy: -230.072528 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -64.014 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -678.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.625685 (E_RNA) where: Base-Base interactions energy: -480.831 where: short stacking energy: -230.240 Base-Backbone interact. energy: 0.228 local terms energy: -198.021944 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -678.775772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.775772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.775772 (E_RNA) where: Base-Base interactions energy: -467.377 where: short stacking energy: -214.995 Base-Backbone interact. energy: 1.236 local terms energy: -212.634177 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -616.934529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.934529 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -188.981 Base-Backbone interact. energy: 0.980 local terms energy: -192.126568 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.383 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -500.287796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.287796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.287796 (E_RNA) where: Base-Base interactions energy: -322.484 where: short stacking energy: -133.591 Base-Backbone interact. energy: 0.805 local terms energy: -178.608663 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -499.333052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.333052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.333052 (E_RNA) where: Base-Base interactions energy: -345.049 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.913 local terms energy: -153.370578 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -25.154 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -456.951930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.951930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.951930 (E_RNA) where: Base-Base interactions energy: -301.804 where: short stacking energy: -130.708 Base-Backbone interact. energy: 1.976 local terms energy: -157.123697 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -32.739 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -411.736495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.736495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.736495 (E_RNA) where: Base-Base interactions energy: -260.215 where: short stacking energy: -120.727 Base-Backbone interact. energy: -0.379 local terms energy: -151.142515 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -23.041 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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -729.004921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.004921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.004921 (E_RNA) where: Base-Base interactions energy: -503.309 where: short stacking energy: -236.109 Base-Backbone interact. energy: 0.244 local terms energy: -225.940583 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -708.887857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.887857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.887857 (E_RNA) where: Base-Base interactions energy: -480.350 where: short stacking energy: -222.473 Base-Backbone interact. energy: -0.534 local terms energy: -228.004536 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -64.653 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -687.324799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.324799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.324799 (E_RNA) where: Base-Base interactions energy: -476.435 where: short stacking energy: -213.103 Base-Backbone interact. energy: 0.746 local terms energy: -211.635790 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -670.566755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.566755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.566755 (E_RNA) where: Base-Base interactions energy: -471.130 where: short stacking energy: -213.980 Base-Backbone interact. energy: -0.134 local terms energy: -199.303273 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -56.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -657.126236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.126236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.126236 (E_RNA) where: Base-Base interactions energy: -460.166 where: short stacking energy: -207.942 Base-Backbone interact. energy: -0.476 local terms energy: -196.483284 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -59.770 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: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -601.434661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.434661 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -177.625 Base-Backbone interact. energy: -2.221 local terms energy: -187.237556 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -46.268 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -487.717364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.717364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.717364 (E_RNA) where: Base-Base interactions energy: -327.473 where: short stacking energy: -141.062 Base-Backbone interact. energy: -1.123 local terms energy: -159.121042 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -515.089450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.089450 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.189 local terms energy: -155.641000 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -473.748806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.748806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.748806 (E_RNA) where: Base-Base interactions energy: -318.480 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.929 local terms energy: -154.339152 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -410.089369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.089369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.089369 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -115.896 Base-Backbone interact. energy: 0.136 local terms energy: -152.870969 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -24.986 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -716.028939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.028939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.028939 (E_RNA) where: Base-Base interactions energy: -486.385 where: short stacking energy: -222.635 Base-Backbone interact. energy: 0.146 local terms energy: -229.789525 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -705.396298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.396298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.396298 (E_RNA) where: Base-Base interactions energy: -477.178 where: short stacking energy: -211.702 Base-Backbone interact. energy: -0.548 local terms energy: -227.670141 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -61.471 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -708.072393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.072393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.072393 (E_RNA) where: Base-Base interactions energy: -482.868 where: short stacking energy: -231.713 Base-Backbone interact. energy: -0.005 local terms energy: -225.199299 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -681.309960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.309960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.309960 (E_RNA) where: Base-Base interactions energy: -465.490 where: short stacking energy: -212.415 Base-Backbone interact. energy: -0.643 local terms energy: -215.176857 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -61.101 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -669.273808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.273808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.273808 (E_RNA) where: Base-Base interactions energy: -463.834 where: short stacking energy: -209.800 Base-Backbone interact. energy: -0.172 local terms energy: -205.267577 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -628.070857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.070857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.070857 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -202.256 Base-Backbone interact. energy: -0.070 local terms energy: -187.940063 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -506.240220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.240220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240220 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.899 local terms energy: -177.236704 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -487.452111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452111 (E_RNA) where: Base-Base interactions energy: -319.750 where: short stacking energy: -129.706 Base-Backbone interact. energy: -1.192 local terms energy: -166.510961 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -29.937 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: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -471.357721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.357721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.357721 (E_RNA) where: Base-Base interactions energy: -324.644 where: short stacking energy: -131.098 Base-Backbone interact. energy: 1.761 local terms energy: -148.475112 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -21.854 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -412.566162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.566162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.566162 (E_RNA) where: Base-Base interactions energy: -271.682 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.169 local terms energy: -140.714433 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -20.033 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -717.491000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.491000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.491000 (E_RNA) where: Base-Base interactions energy: -493.212 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.263 local terms energy: -224.016684 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -57.157 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: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -700.540111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.540111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.540111 (E_RNA) where: Base-Base interactions energy: -474.099 where: short stacking energy: -209.546 Base-Backbone interact. energy: -0.585 local terms energy: -225.856449 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -708.450665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.450665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.450665 (E_RNA) where: Base-Base interactions energy: -485.311 where: short stacking energy: -232.101 Base-Backbone interact. energy: -0.635 local terms energy: -222.504154 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -674.417163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.417163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.417163 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -200.445 Base-Backbone interact. energy: -0.035 local terms energy: -227.058846 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -664.548056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.548056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.548056 (E_RNA) where: Base-Base interactions energy: -459.097 where: short stacking energy: -203.743 Base-Backbone interact. energy: -0.462 local terms energy: -204.988518 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -56.791 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: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -621.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.634116 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -186.688 Base-Backbone interact. energy: 4.301 local terms energy: -188.493419 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -55.992 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: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -505.526881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.526881 (E_RNA) where: Base-Base interactions energy: -352.608 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.551 local terms energy: -152.368068 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -38.466 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -478.499985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.499985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499985 (E_RNA) where: Base-Base interactions energy: -330.695 where: short stacking energy: -142.205 Base-Backbone interact. energy: 3.081 local terms energy: -150.885883 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -27.301 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -493.426349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.426349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.426349 (E_RNA) where: Base-Base interactions energy: -329.282 where: short stacking energy: -132.548 Base-Backbone interact. energy: -0.172 local terms energy: -163.972698 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -32.821 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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -443.456334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.456334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.456334 (E_RNA) where: Base-Base interactions energy: -276.711 where: short stacking energy: -124.389 Base-Backbone interact. energy: -1.572 local terms energy: -165.173744 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -25.630 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -719.687251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.687251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.687251 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -220.261 Base-Backbone interact. energy: -0.699 local terms energy: -231.498229 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -64.392 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -706.067287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.067287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.067287 (E_RNA) where: Base-Base interactions energy: -481.588 where: short stacking energy: -226.158 Base-Backbone interact. energy: -1.390 local terms energy: -223.089102 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -64.873 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: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -693.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.453286 (E_RNA) where: Base-Base interactions energy: -468.046 where: short stacking energy: -220.313 Base-Backbone interact. energy: 0.059 local terms energy: -225.467199 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -65.159 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -675.988023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.988023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.988023 (E_RNA) where: Base-Base interactions energy: -460.332 where: short stacking energy: -205.573 Base-Backbone interact. energy: 2.251 local terms energy: -217.906685 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -669.086249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.086249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.086249 (E_RNA) where: Base-Base interactions energy: -468.716 where: short stacking energy: -208.603 Base-Backbone interact. energy: -0.636 local terms energy: -199.734095 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -625.716845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.716845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.716845 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.262 local terms energy: -189.334694 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -511.017515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017515 (E_RNA) where: Base-Base interactions energy: -339.996 where: short stacking energy: -139.278 Base-Backbone interact. energy: 0.002 local terms energy: -171.022987 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -480.886312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.886312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.886312 (E_RNA) where: Base-Base interactions energy: -309.353 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.098 local terms energy: -171.435061 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -492.717042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.717042 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -137.387 Base-Backbone interact. energy: -1.235 local terms energy: -154.148913 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -428.650669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.650669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.650669 (E_RNA) where: Base-Base interactions energy: -283.506 where: short stacking energy: -129.527 Base-Backbone interact. energy: 4.591 local terms energy: -149.736153 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -728.167385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.167385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.167385 (E_RNA) where: Base-Base interactions energy: -488.277 where: short stacking energy: -230.020 Base-Backbone interact. energy: -0.162 local terms energy: -239.728302 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -716.278332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.278332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.278332 (E_RNA) where: Base-Base interactions energy: -490.807 where: short stacking energy: -229.594 Base-Backbone interact. energy: -0.055 local terms energy: -225.416285 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -688.976527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.976527 (E_RNA) where: Base-Base interactions energy: -484.450 where: short stacking energy: -227.099 Base-Backbone interact. energy: -0.064 local terms energy: -204.462522 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -691.440352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.440352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.440352 (E_RNA) where: Base-Base interactions energy: -473.485 where: short stacking energy: -219.768 Base-Backbone interact. energy: -0.339 local terms energy: -217.617204 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -62.842 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -614.309377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.309377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.309377 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -184.982 Base-Backbone interact. energy: -0.414 local terms energy: -179.127983 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -44.359 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -641.602731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.602731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.602731 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -207.328 Base-Backbone interact. energy: -0.102 local terms energy: -199.181695 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -511.020364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.020364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020364 (E_RNA) where: Base-Base interactions energy: -343.624 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.191 local terms energy: -167.205495 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -487.750095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.750095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.750095 (E_RNA) where: Base-Base interactions energy: -327.145 where: short stacking energy: -127.280 Base-Backbone interact. energy: 0.632 local terms energy: -161.237174 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -491.005635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.005635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005635 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.251 local terms energy: -159.810286 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -396.050954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.050954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.050954 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.233 local terms energy: -137.820353 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -19.022 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -742.660665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.660665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.660665 (E_RNA) where: Base-Base interactions energy: -508.913 where: short stacking energy: -233.705 Base-Backbone interact. energy: -0.981 local terms energy: -232.767358 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -725.803228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.803228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.803228 (E_RNA) where: Base-Base interactions energy: -494.284 where: short stacking energy: -231.844 Base-Backbone interact. energy: -0.554 local terms energy: -230.965832 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -62.880 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: 471 Temperature: 1.000000 Total energy: -683.903300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.903300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.903300 (E_RNA) where: Base-Base interactions energy: -461.894 where: short stacking energy: -218.576 Base-Backbone interact. energy: -0.115 local terms energy: -221.894033 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -647.788463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.788463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.788463 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -205.239 Base-Backbone interact. energy: 1.743 local terms energy: -214.487444 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -662.803966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.803966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.803966 (E_RNA) where: Base-Base interactions energy: -450.355 where: short stacking energy: -212.146 Base-Backbone interact. energy: 1.082 local terms energy: -213.530796 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -61.683 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -644.433941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.433941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.433941 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -198.504 Base-Backbone interact. energy: -0.084 local terms energy: -197.477342 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -506.170196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.170196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.170196 (E_RNA) where: Base-Base interactions energy: -337.930 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.648 local terms energy: -167.592180 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -498.908391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.908391 (E_RNA) where: Base-Base interactions energy: -343.281 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.171 local terms energy: -155.455667 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -465.653839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.653839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.653839 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -138.630 Base-Backbone interact. energy: 1.013 local terms energy: -156.722040 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -399.138383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.138383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.138383 (E_RNA) where: Base-Base interactions energy: -250.365 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.851 local terms energy: -147.921880 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -18.401 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -741.247616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.247616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.247616 (E_RNA) where: Base-Base interactions energy: -510.622 where: short stacking energy: -237.771 Base-Backbone interact. energy: -0.250 local terms energy: -230.375821 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -710.910576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.910576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.910576 (E_RNA) where: Base-Base interactions energy: -486.074 where: short stacking energy: -224.122 Base-Backbone interact. energy: -0.169 local terms energy: -224.667763 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -65.985 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -659.222674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.222674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.222674 (E_RNA) where: Base-Base interactions energy: -447.483 where: short stacking energy: -190.983 Base-Backbone interact. energy: -0.374 local terms energy: -211.365755 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -670.795579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.795579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.795579 (E_RNA) where: Base-Base interactions energy: -457.782 where: short stacking energy: -208.447 Base-Backbone interact. energy: -1.300 local terms energy: -211.714405 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -655.061931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.061931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.061931 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -194.042 Base-Backbone interact. energy: -0.828 local terms energy: -210.888847 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -59.079 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -650.792246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.792246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.792246 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -200.365 Base-Backbone interact. energy: -1.317 local terms energy: -193.240920 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -523.981337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981337 (E_RNA) where: Base-Base interactions energy: -353.585 where: short stacking energy: -159.874 Base-Backbone interact. energy: 0.949 local terms energy: -171.345854 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -503.537841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537841 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -137.336 Base-Backbone interact. energy: 2.203 local terms energy: -172.749010 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -496.746339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.746339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.746339 (E_RNA) where: Base-Base interactions energy: -327.144 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.215 local terms energy: -169.386900 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.835 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -424.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.911132 (E_RNA) where: Base-Base interactions energy: -269.556 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.783 local terms energy: -154.572615 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -31.680 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -720.491200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.491200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.491200 (E_RNA) where: Base-Base interactions energy: -490.125 where: short stacking energy: -229.998 Base-Backbone interact. energy: -0.448 local terms energy: -229.918924 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -62.082 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -710.247542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.247542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.247542 (E_RNA) where: Base-Base interactions energy: -488.512 where: short stacking energy: -224.862 Base-Backbone interact. energy: -0.108 local terms energy: -221.626655 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -661.408912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.408912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.408912 (E_RNA) where: Base-Base interactions energy: -448.212 where: short stacking energy: -199.564 Base-Backbone interact. energy: -0.122 local terms energy: -213.074957 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -61.543 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -676.539611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.539611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.539611 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -201.746 Base-Backbone interact. energy: 0.942 local terms energy: -232.736979 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -665.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.662563 (E_RNA) where: Base-Base interactions energy: -453.376 where: short stacking energy: -204.837 Base-Backbone interact. energy: -0.099 local terms energy: -212.187391 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -58.778 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: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -658.125724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.125724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.125724 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -204.665 Base-Backbone interact. energy: -0.573 local terms energy: -218.928788 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -523.367464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.367464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367464 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -151.108 Base-Backbone interact. energy: 0.593 local terms energy: -172.497063 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -502.377636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.377636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377636 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -159.850 Base-Backbone interact. energy: 0.467 local terms energy: -166.927868 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -487.388698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.388698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.388698 (E_RNA) where: Base-Base interactions energy: -330.157 where: short stacking energy: -147.157 Base-Backbone interact. energy: -1.374 local terms energy: -155.856816 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -34.686 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -411.830475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.830475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.830475 (E_RNA) where: Base-Base interactions energy: -252.479 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.449 local terms energy: -158.902413 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -727.162606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.162606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.162606 (E_RNA) where: Base-Base interactions energy: -498.140 where: short stacking energy: -241.281 Base-Backbone interact. energy: -0.716 local terms energy: -228.307075 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -68.417 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -704.468374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.468374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.468374 (E_RNA) where: Base-Base interactions energy: -497.794 where: short stacking energy: -227.554 Base-Backbone interact. energy: 0.232 local terms energy: -206.906517 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -27.726 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -686.101907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.101907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.101907 (E_RNA) where: Base-Base interactions energy: -485.174 where: short stacking energy: -216.086 Base-Backbone interact. energy: -0.641 local terms energy: -200.286494 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -59.638 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -655.569484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.569484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.569484 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -204.189 Base-Backbone interact. energy: -0.080 local terms energy: -205.715783 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -55.766 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -646.471241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.471241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.471241 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -191.265 Base-Backbone interact. energy: -0.856 local terms energy: -203.290884 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -55.930 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -636.181794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.181794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.181794 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -203.386 Base-Backbone interact. energy: -0.207 local terms energy: -181.332125 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -512.627424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.627424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627424 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -152.440 Base-Backbone interact. energy: -1.472 local terms energy: -158.614099 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -513.280247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280247 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -157.485 Base-Backbone interact. energy: 0.540 local terms energy: -157.617356 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -37.582 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: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -494.861313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.861313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.861313 (E_RNA) where: Base-Base interactions energy: -344.227 where: short stacking energy: -135.591 Base-Backbone interact. energy: 0.074 local terms energy: -150.708517 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -403.494703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.494703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.494703 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.450 local terms energy: -147.081484 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -28.552 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -733.626947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.626947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.626947 (E_RNA) where: Base-Base interactions energy: -502.720 where: short stacking energy: -236.683 Base-Backbone interact. energy: -0.733 local terms energy: -230.174214 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -704.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.167875 (E_RNA) where: Base-Base interactions energy: -489.925 where: short stacking energy: -223.396 Base-Backbone interact. energy: -0.541 local terms energy: -213.701405 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -62.158 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -681.927798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.927798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.927798 (E_RNA) where: Base-Base interactions energy: -467.487 where: short stacking energy: -205.063 Base-Backbone interact. energy: 0.477 local terms energy: -214.918308 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -56.502 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -669.639474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.639474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.639474 (E_RNA) where: Base-Base interactions energy: -459.391 where: short stacking energy: -212.920 Base-Backbone interact. energy: 0.377 local terms energy: -210.625536 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -645.966562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.966562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.966562 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -184.777 Base-Backbone interact. energy: -0.595 local terms energy: -208.676954 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -639.096702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.096702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.096702 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -202.786 Base-Backbone interact. energy: -0.163 local terms energy: -206.224797 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -56.743 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -527.587535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.587535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.587535 (E_RNA) where: Base-Base interactions energy: -337.381 where: short stacking energy: -161.274 Base-Backbone interact. energy: -1.467 local terms energy: -188.739412 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -43.119 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -497.532591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.532591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.532591 (E_RNA) where: Base-Base interactions energy: -337.404 where: short stacking energy: -151.605 Base-Backbone interact. energy: 0.151 local terms energy: -160.279325 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -488.343298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.343298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.343298 (E_RNA) where: Base-Base interactions energy: -329.406 where: short stacking energy: -140.794 Base-Backbone interact. energy: 1.442 local terms energy: -160.378898 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -388.045867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.045867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.045867 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.432 local terms energy: -141.543991 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -29.971 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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -723.395703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.395703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.395703 (E_RNA) where: Base-Base interactions energy: -499.609 where: short stacking energy: -216.197 Base-Backbone interact. energy: -1.163 local terms energy: -222.624248 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -705.661068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.661068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.661068 (E_RNA) where: Base-Base interactions energy: -488.392 where: short stacking energy: -220.499 Base-Backbone interact. energy: -0.608 local terms energy: -216.660591 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -58.064 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -703.079962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.079962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.079962 (E_RNA) where: Base-Base interactions energy: -478.305 where: short stacking energy: -211.184 Base-Backbone interact. energy: 0.291 local terms energy: -225.065996 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -59.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -651.077473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.077473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.077473 (E_RNA) where: Base-Base interactions energy: -451.767 where: short stacking energy: -212.027 Base-Backbone interact. energy: -1.290 local terms energy: -198.019835 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -55.471 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -675.994459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.994459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.994459 (E_RNA) where: Base-Base interactions energy: -468.003 where: short stacking energy: -210.920 Base-Backbone interact. energy: -1.136 local terms energy: -206.855634 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -59.160 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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -596.499792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499792 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -192.149 Base-Backbone interact. energy: -0.653 local terms energy: -186.105730 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.955 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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -525.204802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.204802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.204802 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -166.910 Base-Backbone interact. energy: 0.640 local terms energy: -153.973238 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -34.723 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -499.202992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202992 (E_RNA) where: Base-Base interactions energy: -327.349 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.166 local terms energy: -171.688649 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -34.764 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: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -483.674379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.674379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.674379 (E_RNA) where: Base-Base interactions energy: -322.505 where: short stacking energy: -140.822 Base-Backbone interact. energy: 2.108 local terms energy: -163.276623 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -397.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.697770 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.132 local terms energy: -153.435919 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -15.827 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: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -737.453244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.453244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.453244 (E_RNA) where: Base-Base interactions energy: -502.096 where: short stacking energy: -229.637 Base-Backbone interact. energy: -2.221 local terms energy: -233.136476 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -62.057 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -722.329565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.329565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.329565 (E_RNA) where: Base-Base interactions energy: -495.523 where: short stacking energy: -230.478 Base-Backbone interact. energy: -0.423 local terms energy: -226.383326 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -686.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.682522 (E_RNA) where: Base-Base interactions energy: -460.942 where: short stacking energy: -213.772 Base-Backbone interact. energy: -0.339 local terms energy: -225.401247 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -679.135504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.135504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.135504 (E_RNA) where: Base-Base interactions energy: -453.528 where: short stacking energy: -211.839 Base-Backbone interact. energy: -0.942 local terms energy: -224.665513 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -59.130 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -663.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.556231 (E_RNA) where: Base-Base interactions energy: -462.615 where: short stacking energy: -208.186 Base-Backbone interact. energy: -0.099 local terms energy: -200.842946 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -58.303 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: 477 Temperature: 1.150000 Total energy: -611.031015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.031015 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -175.765 Base-Backbone interact. energy: 0.313 local terms energy: -200.659990 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -530.718211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.718211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718211 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.108 local terms energy: -172.674960 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -488.300845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.300845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.300845 (E_RNA) where: Base-Base interactions energy: -323.623 where: short stacking energy: -140.924 Base-Backbone interact. energy: 0.433 local terms energy: -165.111132 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -478.415140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.415140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.415140 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.336 local terms energy: -163.406900 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -400.856869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.856869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.856869 (E_RNA) where: Base-Base interactions energy: -258.041 where: short stacking energy: -122.467 Base-Backbone interact. energy: 0.794 local terms energy: -143.610194 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -733.889553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.889553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.889553 (E_RNA) where: Base-Base interactions energy: -505.656 where: short stacking energy: -226.687 Base-Backbone interact. energy: -0.681 local terms energy: -227.552198 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -70.051 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -722.801764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.801764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.801764 (E_RNA) where: Base-Base interactions energy: -496.785 where: short stacking energy: -226.737 Base-Backbone interact. energy: 2.811 local terms energy: -228.827396 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -67.319 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -708.805819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.805819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.805819 (E_RNA) where: Base-Base interactions energy: -484.780 where: short stacking energy: -222.610 Base-Backbone interact. energy: -0.578 local terms energy: -223.447767 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -64.553 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -691.838777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.838777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.838777 (E_RNA) where: Base-Base interactions energy: -470.226 where: short stacking energy: -216.009 Base-Backbone interact. energy: -0.673 local terms energy: -220.940301 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -34.286 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -636.251424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.251424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251424 (E_RNA) where: Base-Base interactions energy: -444.681 where: short stacking energy: -201.716 Base-Backbone interact. energy: -0.325 local terms energy: -191.244665 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -53.798 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -611.770453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.770453 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -188.082 Base-Backbone interact. energy: -0.541 local terms energy: -178.954828 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -514.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.793785 (E_RNA) where: Base-Base interactions energy: -346.787 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.315 local terms energy: -167.691265 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.005 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: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -530.127675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.127675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.127675 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.194 local terms energy: -159.873214 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -474.255661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.255661 (E_RNA) where: Base-Base interactions energy: -319.393 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.547 local terms energy: -154.315762 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -387.518033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.518033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.518033 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.727 local terms energy: -130.677319 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -17.179 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -738.215424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.215424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.215424 (E_RNA) where: Base-Base interactions energy: -498.038 where: short stacking energy: -243.354 Base-Backbone interact. energy: 0.285 local terms energy: -240.463059 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -67.721 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -710.515235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.515235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.515235 (E_RNA) where: Base-Base interactions energy: -493.116 where: short stacking energy: -237.630 Base-Backbone interact. energy: -0.190 local terms energy: -217.208565 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -65.059 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: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -696.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.176622 (E_RNA) where: Base-Base interactions energy: -486.789 where: short stacking energy: -219.341 Base-Backbone interact. energy: -0.615 local terms energy: -208.772661 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -642.118231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.118231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.118231 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -194.488 Base-Backbone interact. energy: -0.220 local terms energy: -200.181394 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -682.539303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.539303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.539303 (E_RNA) where: Base-Base interactions energy: -461.958 where: short stacking energy: -209.949 Base-Backbone interact. energy: -0.292 local terms energy: -220.289392 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -608.594173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.594173 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -176.589 Base-Backbone interact. energy: -0.223 local terms energy: -175.415922 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -511.357176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.357176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357176 (E_RNA) where: Base-Base interactions energy: -322.522 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.639 local terms energy: -188.195797 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -504.641672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.641672 (E_RNA) where: Base-Base interactions energy: -338.815 where: short stacking energy: -151.972 Base-Backbone interact. energy: 3.764 local terms energy: -169.591386 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -36.739 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -464.022469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.022469 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -143.702 Base-Backbone interact. energy: -0.582 local terms energy: -144.043119 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -384.466242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.466242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466242 (E_RNA) where: Base-Base interactions energy: -242.651 where: short stacking energy: -108.109 Base-Backbone interact. energy: 0.251 local terms energy: -142.065748 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -739.170140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.170140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.170140 (E_RNA) where: Base-Base interactions energy: -503.885 where: short stacking energy: -240.416 Base-Backbone interact. energy: -0.729 local terms energy: -234.555866 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -705.957798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.957798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.957798 (E_RNA) where: Base-Base interactions energy: -483.769 where: short stacking energy: -219.017 Base-Backbone interact. energy: 1.050 local terms energy: -223.238555 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -58.081 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -708.889931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.889931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.889931 (E_RNA) where: Base-Base interactions energy: -478.218 where: short stacking energy: -230.107 Base-Backbone interact. energy: -0.309 local terms energy: -230.363139 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -632.374018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.374018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.374018 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -190.816 Base-Backbone interact. energy: 0.062 local terms energy: -195.586869 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -661.279664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.279664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.279664 (E_RNA) where: Base-Base interactions energy: -451.684 where: short stacking energy: -204.607 Base-Backbone interact. energy: -0.608 local terms energy: -208.987566 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -603.151235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.151235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151235 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.250 local terms energy: -186.265743 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -46.574 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: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -518.820660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.820660 (E_RNA) where: Base-Base interactions energy: -346.518 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.240 local terms energy: -172.062429 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -39.456 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -497.739343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.739343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.739343 (E_RNA) where: Base-Base interactions energy: -338.363 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.256 local terms energy: -159.121136 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -32.018 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -439.436656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.436656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.436656 (E_RNA) where: Base-Base interactions energy: -293.959 where: short stacking energy: -135.739 Base-Backbone interact. energy: -0.504 local terms energy: -144.973223 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -459.160630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.160630 (E_RNA) where: Base-Base interactions energy: -308.166 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.929 local terms energy: -150.065384 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -27.368 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -725.686879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.686879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.686879 (E_RNA) where: Base-Base interactions energy: -492.139 where: short stacking energy: -229.071 Base-Backbone interact. energy: -0.778 local terms energy: -232.770025 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -64.602 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -707.592088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.592088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.592088 (E_RNA) where: Base-Base interactions energy: -484.385 where: short stacking energy: -229.293 Base-Backbone interact. energy: -0.401 local terms energy: -222.806975 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -65.818 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -694.355611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.355611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.355611 (E_RNA) where: Base-Base interactions energy: -477.503 where: short stacking energy: -221.164 Base-Backbone interact. energy: -0.911 local terms energy: -215.941422 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -61.762 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -692.097674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.097674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.097674 (E_RNA) where: Base-Base interactions energy: -470.799 where: short stacking energy: -212.262 Base-Backbone interact. energy: 0.565 local terms energy: -221.863364 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -68.462 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -618.542545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.542545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.542545 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.508 local terms energy: -200.752931 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -600.661514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661514 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -183.330 Base-Backbone interact. energy: -0.163 local terms energy: -196.052825 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -521.902182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902182 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.673 local terms energy: -159.357150 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -39.664 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -495.257745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.257745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257745 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -138.184 Base-Backbone interact. energy: -1.765 local terms energy: -166.944231 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -466.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.215742 (E_RNA) where: Base-Base interactions energy: -299.679 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.552 local terms energy: -165.984964 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -445.952123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.952123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.952123 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.351 local terms energy: -141.109126 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -735.357227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.357227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.357227 (E_RNA) where: Base-Base interactions energy: -494.198 where: short stacking energy: -237.755 Base-Backbone interact. energy: -0.459 local terms energy: -240.700308 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -71.261 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -709.535984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.535984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.535984 (E_RNA) where: Base-Base interactions energy: -491.387 where: short stacking energy: -224.916 Base-Backbone interact. energy: 0.598 local terms energy: -218.746381 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -60.409 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -711.087653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.087653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.087653 (E_RNA) where: Base-Base interactions energy: -483.475 where: short stacking energy: -232.753 Base-Backbone interact. energy: -0.498 local terms energy: -227.114854 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -30.776 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -698.688707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.688707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688707 (E_RNA) where: Base-Base interactions energy: -465.793 where: short stacking energy: -206.697 Base-Backbone interact. energy: -0.594 local terms energy: -232.301037 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -63.458 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -617.721251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.721251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721251 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -191.598 Base-Backbone interact. energy: -0.706 local terms energy: -187.605058 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -587.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602374 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.820 local terms energy: -174.384332 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -524.643860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.643860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643860 (E_RNA) where: Base-Base interactions energy: -358.160 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.232 local terms energy: -166.251223 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -40.304 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: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -507.197011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.197011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.197011 (E_RNA) where: Base-Base interactions energy: -329.177 where: short stacking energy: -152.045 Base-Backbone interact. energy: 0.012 local terms energy: -178.032762 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -36.610 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -474.499730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.499730 (E_RNA) where: Base-Base interactions energy: -310.282 where: short stacking energy: -126.912 Base-Backbone interact. energy: 0.110 local terms energy: -164.328513 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -445.677064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.677064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.677064 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.590 local terms energy: -160.339155 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -22.482 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -732.596973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.596973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.596973 (E_RNA) where: Base-Base interactions energy: -509.085 where: short stacking energy: -240.950 Base-Backbone interact. energy: -1.161 local terms energy: -222.351408 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -65.708 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -720.866317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.866317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.866317 (E_RNA) where: Base-Base interactions energy: -494.280 where: short stacking energy: -238.104 Base-Backbone interact. energy: -0.788 local terms energy: -225.798028 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -66.952 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: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -701.546026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.546026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.546026 (E_RNA) where: Base-Base interactions energy: -476.535 where: short stacking energy: -223.039 Base-Backbone interact. energy: -0.329 local terms energy: -224.682198 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -63.127 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: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -681.150880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.150880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.150880 (E_RNA) where: Base-Base interactions energy: -473.361 where: short stacking energy: -216.073 Base-Backbone interact. energy: -0.120 local terms energy: -207.669870 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -599.096205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.096205 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -180.779 Base-Backbone interact. energy: -1.135 local terms energy: -181.305955 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -588.866445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866445 (E_RNA) where: Base-Base interactions energy: -394.489 where: short stacking energy: -181.391 Base-Backbone interact. energy: -0.213 local terms energy: -194.164456 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.838 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -517.415193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.415193 (E_RNA) where: Base-Base interactions energy: -342.836 where: short stacking energy: -158.498 Base-Backbone interact. energy: 1.298 local terms energy: -175.876813 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -38.202 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -512.295776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.295776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.295776 (E_RNA) where: Base-Base interactions energy: -340.968 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.159 local terms energy: -171.169505 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -32.323 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -472.446296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.446296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.446296 (E_RNA) where: Base-Base interactions energy: -299.763 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.050 local terms energy: -172.632979 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -461.503116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.503116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.503116 (E_RNA) where: Base-Base interactions energy: -297.031 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.860 local terms energy: -163.611938 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -31.499 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -728.785884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.785884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.785884 (E_RNA) where: Base-Base interactions energy: -483.230 where: short stacking energy: -225.326 Base-Backbone interact. energy: -0.267 local terms energy: -245.289228 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -69.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -688.438038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.438038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.438038 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -210.243 Base-Backbone interact. energy: -0.642 local terms energy: -215.526700 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -31.080 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: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -691.763515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.763515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.763515 (E_RNA) where: Base-Base interactions energy: -478.996 where: short stacking energy: -225.409 Base-Backbone interact. energy: -0.548 local terms energy: -212.219796 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -64.652 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: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -681.934295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.934295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.934295 (E_RNA) where: Base-Base interactions energy: -472.596 where: short stacking energy: -209.580 Base-Backbone interact. energy: -0.843 local terms energy: -208.495561 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -619.862765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.862765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.862765 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -183.374 Base-Backbone interact. energy: -1.308 local terms energy: -192.883042 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -566.446544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.446544 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -160.207 Base-Backbone interact. energy: 0.674 local terms energy: -181.727830 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -551.136493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136493 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.798 local terms energy: -192.754306 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -43.465 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -510.985654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.985654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.985654 (E_RNA) where: Base-Base interactions energy: -331.665 where: short stacking energy: -152.067 Base-Backbone interact. energy: 0.097 local terms energy: -179.417848 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -39.843 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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -485.257172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.257172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.257172 (E_RNA) where: Base-Base interactions energy: -334.321 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.880 local terms energy: -150.056557 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -466.771677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.771677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771677 (E_RNA) where: Base-Base interactions energy: -311.410 where: short stacking energy: -131.054 Base-Backbone interact. energy: -1.720 local terms energy: -153.641576 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -21.458 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -720.204011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.204011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.204011 (E_RNA) where: Base-Base interactions energy: -488.544 where: short stacking energy: -228.614 Base-Backbone interact. energy: -0.028 local terms energy: -231.631776 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -65.233 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -695.792803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.792803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.792803 (E_RNA) where: Base-Base interactions energy: -483.840 where: short stacking energy: -219.152 Base-Backbone interact. energy: -0.722 local terms energy: -211.230740 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -58.942 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -697.107847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.107847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.107847 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -223.466 Base-Backbone interact. energy: 1.377 local terms energy: -210.734577 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -691.149504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.149504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.149504 (E_RNA) where: Base-Base interactions energy: -471.039 where: short stacking energy: -223.868 Base-Backbone interact. energy: 0.643 local terms energy: -220.754001 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -68.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -635.597799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.597799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.597799 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -203.810 Base-Backbone interact. energy: -0.400 local terms energy: -198.178736 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -55.143 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: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -611.853499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.853499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853499 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -185.827 Base-Backbone interact. energy: -0.399 local terms energy: -190.358387 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.280 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -517.549115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.549115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.549115 (E_RNA) where: Base-Base interactions energy: -348.451 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.224 local terms energy: -168.873937 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -496.543221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.543221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543221 (E_RNA) where: Base-Base interactions energy: -340.616 where: short stacking energy: -149.545 Base-Backbone interact. energy: 0.720 local terms energy: -156.647327 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -486.987911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.987911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.987911 (E_RNA) where: Base-Base interactions energy: -328.834 where: short stacking energy: -141.665 Base-Backbone interact. energy: 0.736 local terms energy: -158.889617 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -35.197 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -469.111003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.111003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.111003 (E_RNA) where: Base-Base interactions energy: -311.199 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.823 local terms energy: -157.088855 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -697.310259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.310259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.310259 (E_RNA) where: Base-Base interactions energy: -476.306 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.607 local terms energy: -220.396569 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -60.365 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -714.232220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.232220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.232220 (E_RNA) where: Base-Base interactions energy: -472.904 where: short stacking energy: -218.800 Base-Backbone interact. energy: -0.202 local terms energy: -241.125564 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -705.575339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.575339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.575339 (E_RNA) where: Base-Base interactions energy: -477.685 where: short stacking energy: -216.407 Base-Backbone interact. energy: -0.545 local terms energy: -227.345444 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -62.356 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -675.105734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.105734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.105734 (E_RNA) where: Base-Base interactions energy: -475.084 where: short stacking energy: -230.562 Base-Backbone interact. energy: -0.201 local terms energy: -199.821109 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -647.278618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.278618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.278618 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -205.375 Base-Backbone interact. energy: -0.214 local terms energy: -203.544517 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -53.258 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -614.929921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.929921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.929921 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -186.420 Base-Backbone interact. energy: -0.165 local terms energy: -188.637666 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -521.927077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.927077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927077 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -148.249 Base-Backbone interact. energy: -2.697 local terms energy: -166.282810 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -495.617866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617866 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.716 local terms energy: -154.952423 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -37.564 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -474.395383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.395383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395383 (E_RNA) where: Base-Base interactions energy: -336.897 where: short stacking energy: -138.683 Base-Backbone interact. energy: 0.113 local terms energy: -137.611017 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -28.142 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -462.981126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.981126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.981126 (E_RNA) where: Base-Base interactions energy: -302.817 where: short stacking energy: -129.478 Base-Backbone interact. energy: -1.330 local terms energy: -158.834391 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -718.803065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.803065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.803065 (E_RNA) where: Base-Base interactions energy: -502.363 where: short stacking energy: -232.426 Base-Backbone interact. energy: -0.986 local terms energy: -215.454556 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -712.488545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.488545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.488545 (E_RNA) where: Base-Base interactions energy: -478.487 where: short stacking energy: -234.147 Base-Backbone interact. energy: 0.184 local terms energy: -234.186268 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -700.070963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.070963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.070963 (E_RNA) where: Base-Base interactions energy: -483.106 where: short stacking energy: -225.221 Base-Backbone interact. energy: -0.938 local terms energy: -216.027359 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -62.558 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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -680.721624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.721624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.721624 (E_RNA) where: Base-Base interactions energy: -470.438 where: short stacking energy: -214.498 Base-Backbone interact. energy: -0.592 local terms energy: -209.692167 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -661.821070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.821070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.821070 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -201.092 Base-Backbone interact. energy: 0.721 local terms energy: -215.603255 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -61.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -610.879873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.879873 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -189.083 Base-Backbone interact. energy: -0.323 local terms energy: -177.738345 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -518.087495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087495 (E_RNA) where: Base-Base interactions energy: -342.913 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.782 local terms energy: -174.393021 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -489.726481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.726481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.726481 (E_RNA) where: Base-Base interactions energy: -339.062 where: short stacking energy: -143.641 Base-Backbone interact. energy: -1.162 local terms energy: -149.503178 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -482.738248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.738248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.738248 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.574 local terms energy: -152.347669 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.539 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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -471.554904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.554904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.554904 (E_RNA) where: Base-Base interactions energy: -322.095 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.514 local terms energy: -148.946185 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -720.086546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.086546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.086546 (E_RNA) where: Base-Base interactions energy: -498.500 where: short stacking energy: -228.784 Base-Backbone interact. energy: -0.777 local terms energy: -220.809969 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -63.064 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -707.673957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.673957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.673957 (E_RNA) where: Base-Base interactions energy: -484.676 where: short stacking energy: -226.589 Base-Backbone interact. energy: -0.112 local terms energy: -222.885900 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -63.988 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -708.781894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.781894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.781894 (E_RNA) where: Base-Base interactions energy: -482.167 where: short stacking energy: -221.348 Base-Backbone interact. energy: 1.825 local terms energy: -228.440494 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -688.794071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.794071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.794071 (E_RNA) where: Base-Base interactions energy: -463.045 where: short stacking energy: -207.838 Base-Backbone interact. energy: 0.803 local terms energy: -226.551790 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -636.290539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.290539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.290539 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -183.909 Base-Backbone interact. energy: -0.504 local terms energy: -200.594915 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -51.824 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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -649.619425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.619425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.619425 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -198.511 Base-Backbone interact. energy: 2.112 local terms energy: -202.524523 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -514.106231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.106231 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.375 local terms energy: -171.747771 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -503.274694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.274694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.274694 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -143.191 Base-Backbone interact. energy: 0.144 local terms energy: -174.676525 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -35.154 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -469.960646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960646 (E_RNA) where: Base-Base interactions energy: -320.556 where: short stacking energy: -139.538 Base-Backbone interact. energy: 4.066 local terms energy: -153.471404 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -462.340382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.340382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.340382 (E_RNA) where: Base-Base interactions energy: -308.123 where: short stacking energy: -129.114 Base-Backbone interact. energy: 0.496 local terms energy: -154.713136 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -26.780 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -720.294553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.294553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.294553 (E_RNA) where: Base-Base interactions energy: -500.665 where: short stacking energy: -227.563 Base-Backbone interact. energy: -0.998 local terms energy: -218.631373 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -62.799 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -722.370378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.370378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.370378 (E_RNA) where: Base-Base interactions energy: -486.235 where: short stacking energy: -232.308 Base-Backbone interact. energy: -0.553 local terms energy: -235.581785 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -71.319 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -697.885660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.885660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.885660 (E_RNA) where: Base-Base interactions energy: -483.200 where: short stacking energy: -205.652 Base-Backbone interact. energy: -0.286 local terms energy: -214.399358 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -647.584220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.584220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.584220 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -195.816 Base-Backbone interact. energy: -0.672 local terms energy: -208.647674 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -53.408 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -671.465140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.465140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.465140 (E_RNA) where: Base-Base interactions energy: -463.866 where: short stacking energy: -210.540 Base-Backbone interact. energy: -0.238 local terms energy: -207.361500 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -641.545226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.545226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.545226 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -205.712 Base-Backbone interact. energy: -0.131 local terms energy: -200.262923 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -61.603 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -519.994833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.994833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.994833 (E_RNA) where: Base-Base interactions energy: -334.023 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.551 local terms energy: -185.420384 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -31.291 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: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -498.325279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.325279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325279 (E_RNA) where: Base-Base interactions energy: -325.209 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.291 local terms energy: -172.825506 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -39.371 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: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -491.818559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.818559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.818559 (E_RNA) where: Base-Base interactions energy: -320.133 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.789 local terms energy: -170.896841 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -34.143 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: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -463.609027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609027 (E_RNA) where: Base-Base interactions energy: -316.137 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.540 local terms energy: -148.012462 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -20.477 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -727.250404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.250404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.250404 (E_RNA) where: Base-Base interactions energy: -495.811 where: short stacking energy: -239.617 Base-Backbone interact. energy: -0.304 local terms energy: -231.135679 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -65.149 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -711.345813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.345813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.345813 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -220.561 Base-Backbone interact. energy: -0.001 local terms energy: -214.322390 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -691.720277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.720277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.720277 (E_RNA) where: Base-Base interactions energy: -483.230 where: short stacking energy: -226.987 Base-Backbone interact. energy: -0.852 local terms energy: -207.637679 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -60.287 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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -662.031779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.031779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.031779 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -193.426 Base-Backbone interact. energy: -0.249 local terms energy: -223.259590 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -55.805 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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -663.943524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.943524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.943524 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -214.188 Base-Backbone interact. energy: -0.617 local terms energy: -208.150774 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -639.360186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.360186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.360186 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -189.424 Base-Backbone interact. energy: -0.147 local terms energy: -204.893025 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -535.981263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.981263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981263 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -172.391 Base-Backbone interact. energy: 0.080 local terms energy: -166.537242 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -45.264 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -488.248867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.248867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.248867 (E_RNA) where: Base-Base interactions energy: -330.094 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.859 local terms energy: -157.295594 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -30.831 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -468.446229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.446229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.446229 (E_RNA) where: Base-Base interactions energy: -318.378 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.615 local terms energy: -149.453448 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -30.119 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -464.671965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.671965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.671965 (E_RNA) where: Base-Base interactions energy: -325.623 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.421 local terms energy: -138.628362 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -28.657 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: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -721.358067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.358067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.358067 (E_RNA) where: Base-Base interactions energy: -497.836 where: short stacking energy: -237.863 Base-Backbone interact. energy: -0.399 local terms energy: -223.122781 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -68.499 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -706.287996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.287996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.287996 (E_RNA) where: Base-Base interactions energy: -480.236 where: short stacking energy: -219.143 Base-Backbone interact. energy: -0.641 local terms energy: -225.411319 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -709.180600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.180600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.180600 (E_RNA) where: Base-Base interactions energy: -499.613 where: short stacking energy: -232.200 Base-Backbone interact. energy: -0.702 local terms energy: -208.865571 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -671.625250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.625250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.625250 (E_RNA) where: Base-Base interactions energy: -461.231 where: short stacking energy: -222.738 Base-Backbone interact. energy: -0.301 local terms energy: -210.093003 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -646.730198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.730198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.730198 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -192.945 Base-Backbone interact. energy: -0.413 local terms energy: -211.097444 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -663.992406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.992406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.992406 (E_RNA) where: Base-Base interactions energy: -465.235 where: short stacking energy: -206.721 Base-Backbone interact. energy: -1.118 local terms energy: -197.639461 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -60.913 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: 491 Temperature: 1.200000 Total energy: -503.387466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.387466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.387466 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.613 local terms energy: -177.008858 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -32.329 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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -496.446782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.446782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446782 (E_RNA) where: Base-Base interactions energy: -322.372 where: short stacking energy: -140.851 Base-Backbone interact. energy: -1.210 local terms energy: -172.864617 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -34.911 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -471.664072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.664072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.664072 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -129.626 Base-Backbone interact. energy: 2.295 local terms energy: -160.815696 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -31.964 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -464.559232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559232 (E_RNA) where: Base-Base interactions energy: -296.240 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.793 local terms energy: -167.526021 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -26.294 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -725.724240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.724240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.724240 (E_RNA) where: Base-Base interactions energy: -497.804 where: short stacking energy: -223.275 Base-Backbone interact. energy: -0.606 local terms energy: -227.314206 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -61.461 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -726.772775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.772775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.772775 (E_RNA) where: Base-Base interactions energy: -489.275 where: short stacking energy: -235.779 Base-Backbone interact. energy: -1.044 local terms energy: -236.454157 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -71.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -710.841928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.841928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.841928 (E_RNA) where: Base-Base interactions energy: -477.829 where: short stacking energy: -219.721 Base-Backbone interact. energy: -0.422 local terms energy: -232.590514 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -60.602 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -677.904200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.904200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.904200 (E_RNA) where: Base-Base interactions energy: -462.756 where: short stacking energy: -200.609 Base-Backbone interact. energy: -0.609 local terms energy: -214.539599 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -652.985416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.985416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.985416 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -199.072 Base-Backbone interact. energy: -0.346 local terms energy: -208.276400 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -647.244589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.244589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.244589 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -204.146 Base-Backbone interact. energy: -0.345 local terms energy: -203.187507 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -57.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -520.224163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.224163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224163 (E_RNA) where: Base-Base interactions energy: -356.430 where: short stacking energy: -153.160 Base-Backbone interact. energy: -1.572 local terms energy: -162.222238 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -494.562877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.562877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.562877 (E_RNA) where: Base-Base interactions energy: -315.870 where: short stacking energy: -128.333 Base-Backbone interact. energy: -2.121 local terms energy: -176.571076 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -26.440 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: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -467.371782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.371782 (E_RNA) where: Base-Base interactions energy: -307.443 where: short stacking energy: -123.462 Base-Backbone interact. energy: -1.112 local terms energy: -158.817082 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -29.818 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -448.393029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.393029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.393029 (E_RNA) where: Base-Base interactions energy: -288.437 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.782 local terms energy: -159.174583 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -26.685 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -741.487675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.487675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.487675 (E_RNA) where: Base-Base interactions energy: -501.781 where: short stacking energy: -238.258 Base-Backbone interact. energy: -0.763 local terms energy: -238.943611 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -717.338520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.338520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.338520 (E_RNA) where: Base-Base interactions energy: -496.600 where: short stacking energy: -238.240 Base-Backbone interact. energy: -0.188 local terms energy: -220.550342 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -68.340 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -706.611753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.611753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.611753 (E_RNA) where: Base-Base interactions energy: -485.639 where: short stacking energy: -234.759 Base-Backbone interact. energy: -0.163 local terms energy: -220.809324 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -67.383 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: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -661.220474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.220474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.220474 (E_RNA) where: Base-Base interactions energy: -463.678 where: short stacking energy: -222.198 Base-Backbone interact. energy: -0.040 local terms energy: -197.502571 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -60.957 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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -640.652912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.652912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.652912 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -194.791 Base-Backbone interact. energy: -0.065 local terms energy: -198.791583 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -646.207844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.207844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.207844 (E_RNA) where: Base-Base interactions energy: -460.923 where: short stacking energy: -209.505 Base-Backbone interact. energy: -0.101 local terms energy: -185.183144 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -54.798 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -487.496771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.496771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.496771 (E_RNA) where: Base-Base interactions energy: -317.223 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.091 local terms energy: -170.182742 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -39.478 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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -496.462943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.462943 (E_RNA) where: Base-Base interactions energy: -326.207 where: short stacking energy: -147.044 Base-Backbone interact. energy: 0.673 local terms energy: -170.929752 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -496.108506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.108506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.108506 (E_RNA) where: Base-Base interactions energy: -330.405 where: short stacking energy: -141.680 Base-Backbone interact. energy: 0.566 local terms energy: -166.269585 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -444.546402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.546402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.546402 (E_RNA) where: Base-Base interactions energy: -302.371 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.460 local terms energy: -141.715318 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -714.951445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.951445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.951445 (E_RNA) where: Base-Base interactions energy: -489.615 where: short stacking energy: -226.881 Base-Backbone interact. energy: -0.226 local terms energy: -225.109804 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -718.689300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.689300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.689300 (E_RNA) where: Base-Base interactions energy: -495.966 where: short stacking energy: -225.847 Base-Backbone interact. energy: -1.450 local terms energy: -221.273479 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -691.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.490997 (E_RNA) where: Base-Base interactions energy: -476.158 where: short stacking energy: -222.915 Base-Backbone interact. energy: -0.515 local terms energy: -214.817651 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -63.071 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: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -672.081378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.081378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081378 (E_RNA) where: Base-Base interactions energy: -459.187 where: short stacking energy: -206.162 Base-Backbone interact. energy: -0.390 local terms energy: -212.504147 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -676.671397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.671397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.671397 (E_RNA) where: Base-Base interactions energy: -461.255 where: short stacking energy: -217.122 Base-Backbone interact. energy: 0.858 local terms energy: -216.273566 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -601.099022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.099022 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -164.830 Base-Backbone interact. energy: -1.415 local terms energy: -187.812438 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -524.350969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350969 (E_RNA) where: Base-Base interactions energy: -347.309 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.378 local terms energy: -176.663461 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -42.745 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: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -452.639926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.639926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.639926 (E_RNA) where: Base-Base interactions energy: -286.361 where: short stacking energy: -125.164 Base-Backbone interact. energy: 0.215 local terms energy: -166.493912 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -32.857 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -475.064345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.064345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.064345 (E_RNA) where: Base-Base interactions energy: -306.961 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.446 local terms energy: -167.657446 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -463.917103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.917103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.917103 (E_RNA) where: Base-Base interactions energy: -303.817 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.265 local terms energy: -159.834781 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -19.263 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: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -724.395293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.395293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.395293 (E_RNA) where: Base-Base interactions energy: -496.826 where: short stacking energy: -224.382 Base-Backbone interact. energy: -0.109 local terms energy: -227.460321 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -698.961089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.961089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.961089 (E_RNA) where: Base-Base interactions energy: -473.733 where: short stacking energy: -231.454 Base-Backbone interact. energy: -0.229 local terms energy: -224.998762 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -64.475 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: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -700.928205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.928205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.928205 (E_RNA) where: Base-Base interactions energy: -471.129 where: short stacking energy: -216.815 Base-Backbone interact. energy: 0.141 local terms energy: -229.940244 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -63.518 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -687.476733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.476733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.476733 (E_RNA) where: Base-Base interactions energy: -458.805 where: short stacking energy: -212.996 Base-Backbone interact. energy: -0.090 local terms energy: -228.582394 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -61.748 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -655.543800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.543800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.543800 (E_RNA) where: Base-Base interactions energy: -464.078 where: short stacking energy: -213.728 Base-Backbone interact. energy: 0.055 local terms energy: -191.520287 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -56.014 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: 495 Temperature: 1.150000 Total energy: -613.584222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.584222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.584222 (E_RNA) where: Base-Base interactions energy: -413.976 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.713 local terms energy: -198.895646 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -522.801414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.801414 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.276 local terms energy: -180.045617 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -503.817536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.817536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.817536 (E_RNA) where: Base-Base interactions energy: -341.900 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.533 local terms energy: -161.384996 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -34.991 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: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -477.246464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.246464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.246464 (E_RNA) where: Base-Base interactions energy: -326.079 where: short stacking energy: -128.221 Base-Backbone interact. energy: -1.611 local terms energy: -149.556605 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -486.244494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.244494 (E_RNA) where: Base-Base interactions energy: -324.448 where: short stacking energy: -143.055 Base-Backbone interact. energy: 0.515 local terms energy: -162.310919 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -32.722 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: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -733.540529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.540529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.540529 (E_RNA) where: Base-Base interactions energy: -492.052 where: short stacking energy: -237.741 Base-Backbone interact. energy: -1.406 local terms energy: -240.081951 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -716.472717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.472717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.472717 (E_RNA) where: Base-Base interactions energy: -483.798 where: short stacking energy: -231.520 Base-Backbone interact. energy: -0.032 local terms energy: -232.643045 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -65.081 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: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -700.334872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.334872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.334872 (E_RNA) where: Base-Base interactions energy: -475.552 where: short stacking energy: -218.207 Base-Backbone interact. energy: -0.680 local terms energy: -224.102836 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -696.660573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.660573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.660573 (E_RNA) where: Base-Base interactions energy: -469.986 where: short stacking energy: -211.938 Base-Backbone interact. energy: -0.268 local terms energy: -226.405691 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -61.335 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -664.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.700740 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -207.399 Base-Backbone interact. energy: 0.702 local terms energy: -203.841917 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -622.994135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.994135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.994135 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -182.742 Base-Backbone interact. energy: 1.154 local terms energy: -189.559595 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -515.869455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.869455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869455 (E_RNA) where: Base-Base interactions energy: -347.840 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.259 local terms energy: -167.769881 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -494.471130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.471130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.471130 (E_RNA) where: Base-Base interactions energy: -313.527 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.264 local terms energy: -180.680807 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -30.406 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: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -489.828065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.828065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.828065 (E_RNA) where: Base-Base interactions energy: -322.690 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.679 local terms energy: -166.458658 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -466.429326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.429326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429326 (E_RNA) where: Base-Base interactions energy: -324.568 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.465 local terms energy: -141.395757 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -738.024662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.024662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.024662 (E_RNA) where: Base-Base interactions energy: -500.258 where: short stacking energy: -244.476 Base-Backbone interact. energy: -0.145 local terms energy: -237.622011 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -715.402090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.402090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.402090 (E_RNA) where: Base-Base interactions energy: -480.849 where: short stacking energy: -226.644 Base-Backbone interact. energy: -0.434 local terms energy: -234.118518 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -694.444152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.444152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.444152 (E_RNA) where: Base-Base interactions energy: -483.174 where: short stacking energy: -229.672 Base-Backbone interact. energy: -0.445 local terms energy: -210.825666 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -31.494 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -677.637750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.637750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.637750 (E_RNA) where: Base-Base interactions energy: -455.319 where: short stacking energy: -206.166 Base-Backbone interact. energy: -0.751 local terms energy: -221.568511 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -629.441842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.441842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.441842 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -186.930 Base-Backbone interact. energy: -0.838 local terms energy: -197.427664 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -629.732836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.732836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.732836 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.745 local terms energy: -207.880175 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -56.984 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -510.641884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641884 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.358 local terms energy: -158.811520 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -32.606 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -495.475636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.475636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.475636 (E_RNA) where: Base-Base interactions energy: -336.849 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.988 local terms energy: -159.615073 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -467.599024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.599024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.599024 (E_RNA) where: Base-Base interactions energy: -311.295 where: short stacking energy: -130.211 Base-Backbone interact. energy: 1.629 local terms energy: -157.933241 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -22.585 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: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -456.896806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.896806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.896806 (E_RNA) where: Base-Base interactions energy: -304.321 where: short stacking energy: -130.171 Base-Backbone interact. energy: 0.756 local terms energy: -153.331680 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -30.728 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: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -722.739001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.739001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.739001 (E_RNA) where: Base-Base interactions energy: -491.142 where: short stacking energy: -227.907 Base-Backbone interact. energy: -0.269 local terms energy: -231.328658 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -62.170 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: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -718.572749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.572749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.572749 (E_RNA) where: Base-Base interactions energy: -487.716 where: short stacking energy: -230.282 Base-Backbone interact. energy: -0.016 local terms energy: -230.840378 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -67.885 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -705.122751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.122751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.122751 (E_RNA) where: Base-Base interactions energy: -485.950 where: short stacking energy: -225.713 Base-Backbone interact. energy: -0.739 local terms energy: -218.434263 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -68.907 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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -683.201916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.201916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.201916 (E_RNA) where: Base-Base interactions energy: -469.618 where: short stacking energy: -222.637 Base-Backbone interact. energy: -0.153 local terms energy: -213.431778 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -648.152555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.152555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.152555 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -189.025 Base-Backbone interact. energy: 1.421 local terms energy: -210.968047 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -627.424519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.424519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.424519 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -196.931 Base-Backbone interact. energy: -0.317 local terms energy: -186.804508 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -53.187 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: 498 Temperature: 1.200000 Total energy: -491.395016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.395016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.395016 (E_RNA) where: Base-Base interactions energy: -326.908 where: short stacking energy: -156.945 Base-Backbone interact. energy: 4.595 local terms energy: -169.081492 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -514.164230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.164230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.164230 (E_RNA) where: Base-Base interactions energy: -347.473 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.955 local terms energy: -165.735834 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -518.876527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876527 (E_RNA) where: Base-Base interactions energy: -361.201 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.318 local terms energy: -157.358131 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -479.520735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520735 (E_RNA) where: Base-Base interactions energy: -320.515 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.296 local terms energy: -158.709777 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -33.301 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)